Xanthines

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

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

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

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

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

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

Alfa Aesar™ Theobromine, 99%

CAS: 83-67-0 Molecular Formula: C7H8N4O2 Molecular Weight (g/mol): 180.167 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

Xanthosine dihydrate, 99%, ACROS Organics™

CAS: 5968-90-1 Molecular Formula: C10H12N4O6·2H2O Molecular Weight (g/mol): 320.26 InChI Key: AQQAMLPKPXTPOL-GWTDSMLYSA-N Synonym: xanthosine dihydrate, unii-1u62i480sp, 9-2r,3r,4s,5r-3,4-dihydroxy-5-hydroxymethyl tetrahydrofuran-2-yl-9h-purine-2,6-diol dihydrate, xanthosine, dihydrate, xanthosine dihydrate mi, xanthosine,dihydrate, 9-beta-d-ribofuranosyl xanthine dihydrate, 9-, a-d-ribofuranosylxanthine, xanthosine, dihydrate 8ci,9ci PubChem CID: 91886582 IUPAC Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;hydrate SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O.O

Alfa Aesar™ Theophylline-7-acetic acid, 98%

CAS: 652-37-9 Molecular Formula: C9H10N4O4 Molecular Weight (g/mol): 238.203 MDL Number: MFCD00022832 InChI Key: HCYFGRCYSCXKNQ-UHFFFAOYSA-N Synonym: acefylline, theophylline-7-acetic acid, acephylline, theophyllineacetic acid, carboxymethyltheophylline, 7-carboxymethyl theophylline, 7-theophyllinylacetic acid, theophyllin-7-ylacetic acid, 7-theophyllinessigsaeure, 7-theophyllineacetic acid PubChem CID: 69550 IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O

7-(2,3-Dihydroxypropyl)theophylline, 99%, ACROS Organics™

CAS: 479-18-5 Molecular Formula: C10H14N4O4 Molecular Weight (g/mol): 254.24 MDL Number: MFCD00005759 InChI Key: KSCFJBIXMNOVSH-UHFFFAOYSA-N Synonym: dyphylline, diprophylline, diphylline, 7-2,3-dihydroxypropyl theophylline, diprophyllin, glyphylline, neothylline, lufyllin, aristophyllin, diprofilline PubChem CID: 3182 ChEBI: CHEBI:4728 IUPAC Name: 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O

Alfa Aesar™ 7-(2-Chloroethyl)theophylline, 97%

CAS: 5878-61-5 Molecular Formula: C9H11ClN4O2 Molecular Weight (g/mol): 242.663 MDL Number: MFCD00005760 InChI Key: QCIARNIKNKKHFH-UHFFFAOYSA-N Synonym: 7-2-chloroethyl theophylline, benaphyllin, eupnophile, 7-chloroethyl theophylline, theophylline, 7-2-chloroethyl, beta-chloroethyltheophylline, unii-y7202un6b7, 7-beta-chlorethyl theophylline, 7-chloroethyltheophylline, 1h-purine-2,6-dione, 7-2-chloroethyl-3,7-dihydro-1,3-dimethyl PubChem CID: 1882 IUPAC Name: 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl

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

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+]

Theophylline-7-acetic acid, 98%, ACROS Organics™

CAS: 652-37-9 Molecular Formula: C9H10N4O4 Molecular Weight (g/mol): 238.2 InChI Key: HCYFGRCYSCXKNQ-UHFFFAOYSA-N Synonym: acefylline, theophylline-7-acetic acid, acephylline, theophyllineacetic acid, carboxymethyltheophylline, 7-carboxymethyl theophylline, 7-theophyllinylacetic acid, theophyllin-7-ylacetic acid, 7-theophyllinessigsaeure, 7-theophyllineacetic acid PubChem CID: 69550 IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O

3-Methylxanthine, 97%, ACROS Organics™

CAS: 1076-22-8 Molecular Formula: C6H6N4O2 Molecular Weight (g/mol): 166.14 InChI Key: GMSNIKWWOQHZGF-UHFFFAOYSA-N Synonym: 3-methylxanthine, 3-methyl-1h-purine-2,6 3h,7h-dione, 2,6-dihydroxy-3-methylpurine, xanthine, 3-methyl, 3 mx, 3-methyl xanthine, 1h-purine-2,6-dione, 3,7-dihydro-3-methyl, unii-ws6x982oec, 3-methyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione, ccris 5817 PubChem CID: 70639 ChEBI: CHEBI:62207 IUPAC Name: 3-methyl-7H-purine-2,6-dione SMILES: CN1C2=C(C(=O)NC1=O)NC=N2

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

Alfa Aesar™ 1,3-Dipropyl-8-phenylxanthine

CAS: 85872-53-3 Molecular Formula: C17H20N4O2 Molecular Weight (g/mol): 312.373 MDL Number: MFCD00209811 InChI Key: CLIGSMOZKDCDRZ-UHFFFAOYSA-N Synonym: 1,3-dipropyl-8-phenylxanthine, 3,7-dihydro-1,3-dipropyl-8-phenyl-1h-purine-2,6,dione, 8-phenyl-1,3-dipropyl-9h-purine-2,6-dione, 8-phenyl-1,3-dipropyl-1h-purine-2,6 3h,7h-dione, 1h-purine-2,6,dione, 3,7-dihydro-1,3-dipropyl-8-phenyl, 1h-purine-2,6-dione, 3,7-dihydro-8-phenyl-1,3-dipropyl, tocris-0486, 8-phenyl-1,3-dipropyl-3,9-dihydro-1h-purine-2,6-dione, 8-phenyl-1,3-dipropyl-3,9-dihydro-purine-2,6-dione PubChem CID: 128784 IUPAC Name: 8-phenyl-1,3-dipropyl-7H-purine-2,6-dione SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=CC=C3

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™ 1,3-Di-n-butylxanthine, 98%

CAS: 2850-36-4 Molecular Formula: C13H20N4O2 Molecular Weight (g/mol): 264.329 MDL Number: MFCD00798591 InChI Key: HDAPVDGMACVEKL-UHFFFAOYSA-N Synonym: 1,3-dibutylxanthine, 1,3-di-n-butylxanthine, 1,3-dibutyl-1h-purine-2,6 3h,7h-dione, 1,3-dibutyl-3,7-dihydro-1h-purine-2,6-dione, unii-ir9d2ugy27, ir9d2ugy27, 1,3-dibutyl-3,7-dihydro-purine-2,6-dione, acmc-20a2rg, 1,3-di-n-butyl-xanthine, 1,3-di-n-butyl xanthine PubChem CID: 101421 IUPAC Name: 1,3-dibutyl-7H-purine-2,6-dione SMILES: CCCCN1C2=C(C(=O)N(C1=O)CCCC)NC=N2

Alfa Aesar™ 1-(4-Nitrophenylazo)-2-naphthol

CAS: 6410-10-2 Molecular Formula: C13H18N4O3 Molecular Weight (g/mol): 278.31 MDL Number: MFCD00003908 InChI Key: BYPFEZZEUUWMEJ-UHFFFAOYSA-N Synonym: pentoxifylline, trental, oxpentifylline, pentoxifyllin, torental, pentoxyphylline, pentoxil, dimethyloxohexylxanthine, pentoxiphyllium, vazofirin PubChem CID: 4740 ChEBI: CHEBI:7986 IUPAC Name: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione SMILES: CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C

Alfa Aesar™ 3-Methylxanthine, 98+%

CAS: 1076-22-8 Molecular Formula: C6H6N4O2 Molecular Weight (g/mol): 166.14 MDL Number: MFCD00005580 InChI Key: GMSNIKWWOQHZGF-UHFFFAOYSA-N Synonym: 3-methylxanthine, 3-methyl-1h-purine-2,6 3h,7h-dione, 2,6-dihydroxy-3-methylpurine, xanthine, 3-methyl, 3 mx, 3-methyl xanthine, 1h-purine-2,6-dione, 3,7-dihydro-3-methyl, unii-ws6x982oec, 3-methyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione, ccris 5817 PubChem CID: 70639 ChEBI: CHEBI:62207 IUPAC Name: 3-methyl-7H-purine-2,6-dione SMILES: CN1C2=C(C(=O)NC1=O)NC=N2

Alfa Aesar™ 7-Methylxanthine, 98%

CAS: 552-62-5 Molecular Formula: C6H6N4O2 Molecular Weight (g/mol): 166.14 MDL Number: MFCD00037979 InChI Key: PFWLFWPASULGAN-UHFFFAOYSA-N Synonym: 7-methylxanthine, heteroxanthine, heteroxanthin, 7-methylxanthin, 7-methyl-1h-purine-2,6 3h,7h-dione, 2,6-dihydroxy-7-methylpurine, xanthine, 7-methyl, 3,7-dihydro-7-methyl-1h-purine-2,6-dione, 7-methyl-3,7-dihydro-1h-purine-2,6-dione, 1h-purine-2,6-dione, 3,7-dihydro-7-methyl PubChem CID: 68374 ChEBI: CHEBI:48991 IUPAC Name: 7-methyl-3H-purine-2,6-dione SMILES: CN1C=NC2=C1C(=O)NC(=O)N2

  spinner