trisodium [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [1,3-benzothiazol-2-yl(phosphonato)methyl] phosphate

Systemtic Name: trisodium [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [1,3-benzothiazol-2-yl(phosphonato)methyl] phosphate Openeye Name: trisodium [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [1,3-benzothiazol-2-yl(phosphonato)methyl] phosphate CAS Name: trisodium [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl [1,3-benzothiazol-2-yl(phosphonato)methyl] phosphate IUPAC Name: trisodium [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [1,3-benzothiazol-2-yl(phosphonato)methyl] phosphate Traditional Name: trisodium [(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [1,3-benzothiazol-2-yl(phosphonato)methyl] phosphate Formula: C17H17N4Na3O11P2S MolecularWeight: 616.318912

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)C(OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O)P(=O)([O-])[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)C(OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O)P(=O)([O-])[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C17H20N4O11P2S.3Na/c18-11-5-6-21(17(24)20-11)15-13(23)12(22)9(31-15)7-30-34(28,29)32-16(33(25,26)27)14-19-8-3-1-2-4-10(8)35-14;;;/h1-6,9,12-13,15-16,22-23H,7H2,(H,28,29)(H2,18,20,24)(H2,25,26,27);;;/q;3*+1/p-3/t9-,12-,13-,15-,16?;;;/m1.../s1