Imidazopyrimidines

Theobromine, 99%, ACROS Organics™

CAS: 83-67-0 Molecular Formula: C7H8N4O2 Molecular Weight (g/mol): 180.17 MDL Number: MFCD00022830 InChI Key: YAPQBXQYLJRXSA-UHFFFAOYSA-N Synonym: theobromine, 3,7-dimethylxanthine, diurobromine, teobromin, theosalvose, theostene, santheose, thesodate, thesal, theobromin PubChem CID: 5429 ChEBI: CHEBI:28946 IUPAC Name: 3,7-dimethylpurine-2,6-dione SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C

Uric acid, +99%, ACROS Organics™

CAS: 69-93-2 Molecular Formula: C5H4N4O3 Molecular Weight (g/mol): 168.112 MDL Number: MFCD00005712 InChI Key: LEHOTFFKMJEONL-UHFFFAOYSA-N Synonym: uric acid, urate, 2,6,8-trioxypurine, lithic acid, 2,6,8-trihydroxypurine, 2,6,8-trioxopurine, 1h-purine-2,6,8-triol, 8-hydroxyxanthine, 7,9-dihydro-1h-purine-2,6,8 3h-trione, 1h-purine-2,6,8 3h-trione, 7,9-dihydro PubChem CID: 1175 ChEBI: CHEBI:17775 IUPAC Name: 7,9-dihydro-3H-purine-2,6,8-trione SMILES: C12=C(NC(=O)N1)NC(=O)NC2=O

Alfa Aesar™ Uric acid, 99%

CAS: 69-93-2 Molecular Formula: C5H4N4O3 Molecular Weight (g/mol): 168.112 MDL Number: MFCD00005712 InChI Key: LEHOTFFKMJEONL-UHFFFAOYSA-N Synonym: uric acid, urate, 2,6,8-trioxypurine, lithic acid, 2,6,8-trihydroxypurine, 2,6,8-trioxopurine, 1h-purine-2,6,8-triol, 8-hydroxyxanthine, 7,9-dihydro-1h-purine-2,6,8 3h-trione, 1h-purine-2,6,8 3h-trione, 7,9-dihydro PubChem CID: 1175 ChEBI: CHEBI:17775 IUPAC Name: 7,9-dihydro-3H-purine-2,6,8-trione SMILES: C12=C(NC(=O)N1)NC(=O)NC2=O

Caffeine, 99%, Alfa Aesar™

CAS: 58-08-2 Molecular Formula: C8H10N4O2 Molecular Weight (g/mol): 194.194 MDL Number: MFCD00005758 InChI Key: RYYVLZVUVIJVGH-UHFFFAOYSA-N Synonym: caffeine, 1,3,7-trimethylxanthine, guaranine, thein, cafeina, methyltheobromine, koffein, mateina, theine, alert-pep PubChem CID: 2519 ChEBI: CHEBI:27732 IUPAC Name: 1,3,7-trimethylpurine-2,6-dione SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Caffeine, 98.5%, specified according to the req. of USP/BP, Acros Organics

CAS: 58-08-2 Molecular Formula: C8H10N4O2 Molecular Weight (g/mol): 194.19 MDL Number: MFCD00005758 InChI Key: RYYVLZVUVIJVGH-UHFFFAOYSA-N Synonym: caffeine, 1,3,7-trimethylxanthine, guaranine, thein, cafeina, methyltheobromine, koffein, mateina, theine, alert-pep PubChem CID: 2519 ChEBI: CHEBI:27732 IUPAC Name: 1,3,7-trimethylpurine-2,6-dione SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Adenine, 99%, Alfa Aesar™

CAS: 73-24-5 Molecular Formula: C5H5N5 Molecular Weight (g/mol): 135.13 MDL Number: MFCD00041790 InChI Key: GFFGJBXGBJISGV-UHFFFAOYSA-N Synonym: adenine, 1h-purin-6-amine, 6-aminopurine, 9h-purin-6-amine, vitamin b4, adenin, adeninimine, leuco-4, 6-amino-1h-purine, 6-amino-3h-purine PubChem CID: 190 ChEBI: CHEBI:16708 IUPAC Name: 7H-purin-6-amine SMILES: C1=NC2=C(N1)C(=NC=N2)N

Caffeine, 99.7%, Alfa Aesar™

CAS: 58-08-2 Molecular Formula: C8H10N4O2 Molecular Weight (g/mol): 194.194 MDL Number: MFCD00005758 InChI Key: RYYVLZVUVIJVGH-UHFFFAOYSA-N Synonym: caffeine, 1,3,7-trimethylxanthine, guaranine, thein, cafeina, methyltheobromine, koffein, mateina, theine, alert-pep PubChem CID: 2519 ChEBI: CHEBI:27732 IUPAC Name: 1,3,7-trimethylpurine-2,6-dione SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Adenine, 99%, Acros Organics

CAS: 73-24-5 Molecular Formula: C5H5N5 Molecular Weight (g/mol): 135.13 MDL Number: MFCD00041790 InChI Key: GFFGJBXGBJISGV-UHFFFAOYSA-N Synonym: adenine, 1h-purin-6-amine, 6-aminopurine, 9h-purin-6-amine, vitamin b4, adenin, adeninimine, leuco-4, 6-amino-1h-purine, 6-amino-3h-purine PubChem CID: 190 ChEBI: CHEBI:16708 IUPAC Name: 7H-purin-6-amine SMILES: C1=NC2=C(N1)C(=NC=N2)N

Theophylline, 99+%, anhydrous, ACROS Organics™

CAS: 58-55-9 Molecular Formula: C7H8N4O2 Molecular Weight (g/mol): 180.17 MDL Number: MFCD00079619 InChI Key: ZFXYFBGIUFBOJW-UHFFFAOYSA-N Synonym: theophylline, 1,3-dimethylxanthine, elixophyllin, theophyllin, theolair, nuelin, theophylline anhydrous, respbid, theocin, theo-dur PubChem CID: 2153 ChEBI: CHEBI:28177 IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2

4,6-Dihydroxypyrazolo[3,4-d]pyrimidine, 99%, ACROS Organics™

CAS: 2465-59-0 Molecular Formula: C5H4N4O2 Molecular Weight (g/mol): 152.11 MDL Number: MFCD00056934 InChI Key: HXNFUBHNUDHIGC-UHFFFAOYSA-N Synonym: oxypurinol, oxipurinol, alloxanthine, 1h-pyrazolo 3,4-d pyrimidine-4,6-diol, oxoallopurinol, 4,6-dihydroxypyrazolo 3,4-d pyrimidine, 1h-pyrazolo 3,4-d pyrimidine-4,6 5h,7h-dione, oxipurinolum, 1h-pyrazolo 3,4-d pyrimidine-4,6 2h,5h-dione, alloxanthin van PubChem CID: 4644 ChEBI: CHEBI:28315 IUPAC Name: 1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione SMILES: C1=C2C(=NC(=O)NC2=O)NN1

Adenine sulfate, 98%, synthetic, ACROS Organics™

CAS: 321-30-2 Molecular Formula: 0·5 H2O4S Molecular Weight (g/mol): 184.17 MDL Number: MFCD00213655 InChI Key: LQXHSCOPYJCOMD-UHFFFAOYSA-N Synonym: adenine sulfate, adenine hemisulfate, 7h-purin-6-amine sulfate 2:1, adeninsulfat, adeninium sulfate, adenine sulfate 2:1, adeninsulfat german, 1h-purin-6-amine, sulfate 2:1, diadenine sulphate, unii-741gjf3k9m PubChem CID: 9449 IUPAC Name: 7H-purin-6-amine;sulfuric acid SMILES: C1=NC2=C(N1)C(=NC=N2)N.C1=NC2=C(N1)C(=NC=N2)N.OS(=O)(=O)O

Tenofovir disoproxil fumarate, 98%, Acros Organics™

CAS: 202138-50-9 Molecular Formula: C19H30N5O10P·C4H4O4 Molecular Weight (g/mol): 635.51 InChI Key: VCMJCVGFSROFHV-WZGZYPNHSA-N Synonym: tenofovir disoproxil fumarate, viread, tenofovir df, unii-ott9j7900i, tenofovir disoproxil fumarate usan, 9-r-2-bis isopropoxycarbonyl oxy methoxy phosphinyl methoxy propyl adenine fumarate, 9-r-2-bis isopropoxycarbonyl oxy methoxy phosphinyl methoxy propyl adenine, fumarate, r-5-2-6-amino-9h-purin-9-yl-1-methylethoxy methyl-2,4,6,8-tetraoxa-5-phosphanonanedioic acid, bis 1-methylethyl ester, 5-oxide, e-2-butenedioate 1:1, 9-r-2-bis isopropoxycarbonyl oxy methoxy phosphinyl methoxy propyl adenine fumarate 1:1 PubChem CID: 6398764 ChEBI: CHEBI:63718 IUPAC Name: [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid SMILES: CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C.C(=CC(=O)O)C(=O)O

Alfa Aesar™ Xanthine, 99%

CAS: 69-89-6 Molecular Formula: C5H4N4O2 Molecular Weight (g/mol): 152.113 MDL Number: MFCD00078453 InChI Key: LRFVTYWOQMYALW-UHFFFAOYSA-N Synonym: xanthine, 2,6-dihydroxypurine, xanthin, 2,6-dioxopurine, pseudoxanthine, 1h-purine-2,6 3h,7h-dione, isoxanthine, xanthic oxide, 1h-purine-2,6-diol, 9h-purine-2,6-diol PubChem CID: 1188 ChEBI: CHEBI:17712 IUPAC Name: 3,7-dihydropurine-2,6-dione SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2

Xanthine, 98%, ACROS Organics™

CAS: 69-89-6 Molecular Formula: C5H4N4O2 Molecular Weight (g/mol): 152.11 MDL Number: MFCD00078453 InChI Key: LRFVTYWOQMYALW-UHFFFAOYSA-N Synonym: xanthine, 2,6-dihydroxypurine, xanthin, 2,6-dioxopurine, pseudoxanthine, 1h-purine-2,6 3h,7h-dione, isoxanthine, xanthic oxide, 1h-purine-2,6-diol, 9h-purine-2,6-diol PubChem CID: 1188 ChEBI: CHEBI:17712 IUPAC Name: 3,7-dihydropurine-2,6-dione SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2

6-Thioguanine, 98%, Alfa Aesar™

CAS: 154-42-7 Molecular Formula: C5H5N5S Molecular Weight (g/mol): 167.19 MDL Number: MFCD00233553 InChI Key: WYWHKKSPHMUBEB-UHFFFAOYSA-N Synonym: 6-thioguanine, thioguanine, tioguanine, 2-amino-6-mercaptopurine, 6-mercaptoguanine, tioguanin, tabloid, lanvis, 2-amino-6-purinethiol, 2-aminopurine-6-thiol PubChem CID: 2723601 ChEBI: CHEBI:9555 IUPAC Name: 2-amino-3,7-dihydropurine-6-thione SMILES: C1=NC2=C(N1)C(=S)N=C(N2)N

1-Methyladenine, 98+%, ACROS Organics™

CAS: 5142-22-3 Molecular Formula: C6H7N5 Molecular Weight (g/mol): 149.15 MDL Number: MFCD00010532 InChI Key: HPZMWTNATZPBIH-UHFFFAOYSA-N Synonym: 1-methyladenine, 1-methyl-1h-purin-6-amine, 1h-purin-6-amine, 1-methyl, adenine, 1-methyl, n1-methyladenine, 1-methyl-1h-purin-6-ylamine, 6h-purin-6-imine, 1,9-dihydro-1-methyl, 1-methyl-adenine, 1-methyl-9h-purin-6-imine, 1-methylhydropurine-6-ylamine PubChem CID: 78821 ChEBI: CHEBI:18083 IUPAC Name: 1-methylpurin-6-amine SMILES: CN1C=NC2=NC=NC2=C1N

Adenine sulfate, 98+%, Alfa Aesar™

CAS: 321-30-2 Molecular Formula: C10H12N10O4S Molecular Weight (g/mol): 368.332 MDL Number: MFCD00213655 InChI Key: LQXHSCOPYJCOMD-UHFFFAOYSA-N Synonym: adenine sulfate, adenine hemisulfate, 7h-purin-6-amine sulfate 2:1, adeninsulfat, adeninium sulfate, adenine sulfate 2:1, adeninsulfat german, 1h-purin-6-amine, sulfate 2:1, diadenine sulphate, unii-741gjf3k9m PubChem CID: 9449 IUPAC Name: 7H-purin-6-amine;sulfuric acid SMILES: C1=NC2=C(N1)C(=NC=N2)N.C1=NC2=C(N1)C(=NC=N2)N.OS(=O)(=O)O

Alfa Aesar™ 2-Thioxanthine, 98+%

CAS: 2487-40-3 Molecular Formula: C5H4N4OS Molecular Weight (g/mol): 168.174 MDL Number: MFCD00031505 InChI Key: XNHFAGRBSMMFKL-UHFFFAOYSA-N Synonym: 2-thioxanthine, 6-hydroxy-2-mercaptopurine, 2-mercapto-9h-purin-6-ol, 2-thioxanthene, 2-mercapto-6-hydroxypurine, 2-thio-6-oxypurine, 6-hydroxypurine-2-thiol, 2-thioxo-2,3-dihydro-1h-purin-6 7h-one, xanthine, 2-thio, 6h-purin-6-one, 1,2,3,7-tetrahydro-2-thioxo PubChem CID: 1268185 IUPAC Name: 2-sulfanylidene-3,7-dihydropurin-6-one SMILES: C1=NC2=C(N1)C(=O)NC(=S)N2

Xanthine monosodium salt monohydrate, ≥96% (dry basis), Affymetrix/USB™

CAS: 1196-43-6 Molecular Formula: C5H3N4NaO2 Molecular Weight (g/mol): 174.095 MDL Number: MFCD00069669 InChI Key: HKDXLLDCXWUUKY-UHFFFAOYSA-M Synonym: xanthine sodium salt, xanthine, sodium salt, xanthate de sodium french, 1h-purine-2,6-dione, 3,7-dihydro-, sodium salt, 3,7-dihydro-1h-purine-2,6-dione sodium salt, 3,7-dihydro-1h-purine-2,6-dione, sodium salt, xanthate de sodium, 1h-purine-2,6-dione, 3,9-dihydro-, sodium salt 1:?, potassium 2-oxo-3,7-dihydropurin-6-olate, sodium 2-oxo-3,7-dihydropurin-6-olate PubChem CID: 23668765 IUPAC Name: sodium;2-oxo-3,7-dihydropurin-6-olate SMILES: C1=NC2=C(N1)C(=NC(=O)N2)[O-].[Na+]

Alfa Aesar™ 2-Bromo-3'-(trifluoromethyl)acetophenone, 98%

CAS: 2003-10-3 Molecular Formula: C11H13N5O4 Molecular Weight (g/mol): 279.26 MDL Number: MFCD03094283 InChI Key: UZSSGAOAYPICBZ-SOCHQFKDSA-N Synonym: decoyinine, decoyinin, angustmycin a, antibiotic a 14, decoyinine u-7984, 9-6-deoxy-beta-d-erythro-hex-5-en-2-ulofuranosyl-9h-purin-6-amine, 9-6-deoxy-beta-d-erythro-hex-5-enulofuranosyl adenine, adenine, 9-6-deoxy-beta-d-erythro-hex-5-enulofuranosyl, 9-tetrahydro-3,4-dihydroxy-2-hydroxymethyl-5-methylene-2-furyl adenine, 9h-purin-6-amine, 9-6-deoxy-beta-d-erythro-hex-5-en-2-ulofuranosyl PubChem CID: 121578 IUPAC Name: (2R,3R,4S)-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylideneoxolane-3,4-diol SMILES: C=C1C(C(C(O1)(CO)N2C=NC3=C2N=CN=C3N)O)O

Alfa Aesar™ 2,6-Diaminopurine, 98%

CAS: 1904-98-9 Molecular Formula: C5H6N6 Molecular Weight (g/mol): 150.145 MDL Number: MFCD00213668 InChI Key: MSSXOMSJDRHRMC-UHFFFAOYSA-N Synonym: 2,6-diaminopurine, 9h-purine-2,6-diamine, 2-aminoadenine, 1h-purine-2,6-diamine, 2,6-diamino-9h-purine, purine, 2,6-diamino, purine-2,6-diyldiamine, unii-49p95bau4z, ccris 923, purine-2,6-diamine PubChem CID: 30976 ChEBI: CHEBI:40235 IUPAC Name: 7H-purine-2,6-diamine SMILES: C1=NC2=C(N1)C(=NC(=N2)N)N

6-Mercaptopurine monohydrate, 99.5+%, ACROS Organics™

CAS: 6112-76-1 Molecular Formula: C5H4N4S·H2O Molecular Weight (g/mol): 170.19 MDL Number: MFCD01461928 InChI Key: WFFQYWAAEWLHJC-UHFFFAOYSA-N Synonym: 6-mercaptopurine monohydrate, 6-mercaptopurine hydrate, mercaptopurine monohydrate, mercaptopurine hydrate, 6h-purine-6-thione, 1,7-dihydro-, monohydrate, 6,7-dihydro-3h-purine-6-thione hydrate, purine-6-thiol monohydrate, 1,7-dihydro-6h-purine-6-thione monohydrate, purine-6-thiol, monohydrate, unii-e7wed276i5 PubChem CID: 2724350 ChEBI: CHEBI:31822 IUPAC Name: 3,7-dihydropurine-6-thione;hydrate SMILES: C1=NC2=C(N1)C(=S)N=CN2.O

4,6-Dihydroxy-1H-pyrazolo[3,4-d]pyrimidine, 98+%, Alfa Aesar™

CAS: 2465-59-0 Molecular Formula: C5H4N4O2 Molecular Weight (g/mol): 152.113 MDL Number: MFCD00056934 InChI Key: HXNFUBHNUDHIGC-UHFFFAOYSA-N Synonym: oxypurinol, oxipurinol, alloxanthine, 1h-pyrazolo 3,4-d pyrimidine-4,6-diol, oxoallopurinol, 4,6-dihydroxypyrazolo 3,4-d pyrimidine, 1h-pyrazolo 3,4-d pyrimidine-4,6 5h,7h-dione, oxipurinolum, 1h-pyrazolo 3,4-d pyrimidine-4,6 2h,5h-dione, alloxanthin van PubChem CID: 4644 ChEBI: CHEBI:28315 IUPAC Name: 1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione SMILES: C1=C2C(=NC(=O)NC2=O)NN1

2-Amino-6-hydroxy-8-mercaptopurine, 97%, ACROS Organics™

CAS: 28128-40-7 Molecular Formula: C5H5N5OS Molecular Weight (g/mol): 183.19 MDL Number: MFCD00075623 InChI Key: JHEKNTQSGTVPAO-UHFFFAOYSA-N Synonym: 2-amino-6-hydroxy-8-mercaptopurine, 8-mercaptoguanine, 2-amino-8-mercapto-7h-purin-6-ol, 2-amino-8-sulfanyl-1,9-dihydro-6h-purin-6-one, 2-amino-1,7,8,9-tetrahydro-2-thioxo-6h-purin-6-one, 2-amino-8-mercapto-1,9-dihydro-purin-6-one, 2-amino-8-thioxo-3,7-dihydropurin-6-one, 2-amino-8-sulfanyl-7h-purin-6-ol, 2-amino-8-sulfanyl-9h-purin-6-ol, 2-amino-8-thioxo-1,7,8,9-tetrahydro-purin-6-one PubChem CID: 2725005 IUPAC Name: 2-amino-8-sulfanylidene-7,9-dihydro-3H-purin-6-one SMILES: C12=C(NC(=NC1=O)N)NC(=S)N2

Adenine, >98%, Affymetrix/USB™

CAS: 73-24-5 Molecular Formula: C5H5N5 Molecular Weight (g/mol): 135.13 MDL Number: MFCD00041790 InChI Key: GFFGJBXGBJISGV-UHFFFAOYSA-N Synonym: adenine, 1h-purin-6-amine, 6-aminopurine, 9h-purin-6-amine, vitamin b4, adenin, adeninimine, leuco-4, 6-amino-1h-purine, 6-amino-3h-purine PubChem CID: 190 ChEBI: CHEBI:16708 IUPAC Name: 7H-purin-6-amine SMILES: C1=NC2=C(N1)C(=NC=N2)N

Caffeine, citrated, ACROS Organics™

CAS: 69-22-7 Molecular Formula: C8H10N4O2·C6H8O7 Molecular Weight (g/mol): 386.31 InChI Key: RCQXSQPPHJPGOF-UHFFFAOYSA-N Synonym: caffeine citrate, caffeine, citrated, caffeina citrate, citrated caffein, caffeine citrate 1:1, caffeine citrated, unii-u26eo4675q, citric acid, compd. with caffeine 1:1, 1,2,3-propanetricarboxylic acid, 2-hydroxy-, mixt. with 3,7-dihydro-1,3,7-trimethyl-1h-purine-2,6-dione, dsstox_cid_26938 PubChem CID: 6241 IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3,7-trimethylpurine-2,6-dione SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Alfa Aesar™ Adenine hydrochloride, 98+%, cont. up to ca 5% water

CAS: 2922-28-3 Molecular Formula: C5H6ClN5 Molecular Weight (g/mol): 171.588 MDL Number: MFCD00150864 InChI Key: UQVDQSWZQXDUJB-UHFFFAOYSA-N Synonym: adenine hydrochloride, 7h-purin-6-amine hydrochloride, 6-aminopurine hydrochloride, 1h-purin-6-amine, monohydrochloride, adenine monohydrochloride, unii-364h11m7od, adenine hcl, 1h-purin-6-amine, hydrochloride, 9h-purin-6-amine, hydrochloride 1:?, 9h-purin-6-amine, hydrochloride 1:1 PubChem CID: 76219 IUPAC Name: 7H-purin-6-amine;hydrochloride SMILES: C1=NC2=C(N1)C(=NC=N2)N.Cl

3-Isobutyl-1-methylxanthine, 99+%, ACROS Organics™

CAS: 28822-58-4 Molecular Formula: C10H14N4O2 Molecular Weight (g/mol): 222.25 MDL Number: MFCD00005584 InChI Key: APIXJSLKIYYUKG-UHFFFAOYSA-N Synonym: 3-isobutyl-1-methylxanthine, ibmx, isobutylmethylxanthine, 1-methyl-3-isobutylxanthine, methylisobutylxanthine, 3-isobutyl-1-methyl-1h-purine-2,6 3h,7h-dione, xanthine, 3-isobutyl-1-methyl, 3-isobutyl-1-methyxanthine, 1h-purine-2,6-dione, 3,7-dihydro-1-methyl-3-2-methylpropyl, methyl-isobutylxanthine PubChem CID: 3758 ChEBI: CHEBI:43253 IUPAC Name: 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione SMILES: CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2

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