1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide; purine-2,6-dione

Systemtic Name: 1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide; purine-2,6-dione Openeye Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide; purine-2,6-dione CAS Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide; purine-2,6-dione IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide; purine-2,6-dione Traditional Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide; xanthine Formula: C13H14N8O7 MolecularWeight: 394.29966

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Descriptors Computed from Structure

Canonical SMILES:

C1=NC2=NC(=O)NC(=O)C2=N1.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N

Isomeric SMILES

C1=NC2=NC(=O)NC(=O)C2=N1.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N

InChI

InChI=1S/C8H12N4O5.C5H2N4O2/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8;10-4-2-3(7-1-6-2)8-5(11)9-4/h2-5,8,13-15H,1H2,(H2,9,16);1H,(H,9,10,11)/t3-,4-,5-,8-;/m1./s1