(2R)-2-[1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)furan-3-one; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: (2R)-2-[1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)furan-3-one; 1,3,7-trimethylpurine-2,6-dione Openeye Name: (2R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one; 1,3,7-trimethylpurine-2,6-dione CAS Name: (2R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxy-3-furanone; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: (2R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyfuran-3-one; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; (2R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one Formula: C14H18N4O8 MolecularWeight: 370.31472

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(C1C(=O)C(=C(O1)O)O)O)O

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C([C@@H]1C(=O)C(=C(O1)O)O)O)O

InChI

InChI=1S/C8H10N4O2.C6H8O6/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-1-2(8)5-3(9)4(10)6(11)12-5/h4H,1-3H3;2,5,7-8,10-11H,1H2/t;2?,5-/m.1/s1