(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: (2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol; 1,3,7-trimethylpurine-2,6-dione Openeye Name: (2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol; 1,3,7-trimethylpurine-2,6-dione CAS Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol Formula: C23H24N4O8 MolecularWeight: 484.45866

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

InChI

InChI=1S/C15H14O6.C8H10N4O2/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h1-5,13,15-20H,6H2;4H,1-3H3/t13-,15+;/m0./s1