potassium; (1S,3R,4R,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylate; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: potassium; (1S,3R,4R,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylate; 1,3,7-trimethylpurine-2,6-dione Openeye Name: potassium; (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylate; 1,3,7-trimethylpurine-2,6-dione CAS Name: potassium; (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylate; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: potassium; (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate; 1,3,7-trimethylpurine-2,6-dione Traditional Name: potassium; caffeine; (1S,3R,4R,5R)-3-caffeoyloxy-1,4,5-trihydroxy-cyclohexanecarboxylate Formula: C24H27KN4O11 MolecularWeight: 586.58968

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1C(C(C(CC1(C(=O)[O-])O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O.[K+]

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)[O-])O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O.[K+]

InChI

InChI=1S/C16H18O9.C8H10N4O2.K/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23);4H,1-3H3;/q;;+1/p-1/t11-,12-,14-,16+;;/m1../s1