[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-(4-azidophenyl)carbonyl-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Systemtic Name: [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-(4-azidophenyl)carbonyl-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate Openeye Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-(4-azidobenzoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate CAS Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-[(4-azidophenyl)-oxomethyl]-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-(4-azidobenzoyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate Traditional Name: [[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3-(4-azidobenzoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate Formula: C17H19N8O15P3 MolecularWeight: 668.298643

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)C2(C(OC(C2O)N3C=NC4=C3NC(=NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=[N+]=[N-]

Isomeric SMILES

C1=CC(=CC=C1C(=O)[C@]2([C@H](O[C@H]([C@@H]2O)N3C=NC4=C3NC(=NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=[N+]=[N-]

InChI

InChI=1S/C17H19N8O15P3/c18-16-21-13-10(14(28)22-16)20-6-25(13)15-12(27)17(29,11(26)7-1-3-8(4-2-7)23-24-19)9(38-15)5-37-42(33,34)40-43(35,36)39-41(30,31)32/h1-4,6,9,12,15,27,29H,5H2,(H,33,34)(H,35,36)(H2,30,31,32)(H3,18,21,22,28)/t9-,12+,15-,17+/m1/s1