[(2R,3R)-5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(oxidanyl)benzoate; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: [(2R,3R)-5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(oxidanyl)benzoate; 1,3,7-trimethylpurine-2,6-dione Openeye Name: [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate; 1,3,7-trimethylpurine-2,6-dione CAS Name: 3,4,5-trihydroxybenzoic acid [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl] ester; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; 3,4,5-trihydroxybenzoic acid [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] ester Formula: C30H28N4O13 MolecularWeight: 652.56232

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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)OC(=O)C4=CC(=C(C(=C4)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)OC(=O)C4=CC(=C(C(=C4)O)O)O

InChI

InChI=1S/C22H18O11.C8H10N4O2/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h1-6,18,21,23-30H,7H2;4H,1-3H3/t18-,21-;/m1./s1