[[[(2R,3S,5R)-5-(2-azanyl-7-ethyl-6-oxidanylidene-3H-purin-9-ium-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate

Systemtic Name: [[[(2R,3S,5R)-5-(2-azanyl-7-ethyl-6-oxidanylidene-3H-purin-9-ium-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate Openeye Name: [[[(2R,3S,5R)-5-(2-amino-7-ethyl-6-oxo-3H-purin-9-ium-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate CAS Name: [[[(2R,3S,5R)-5-(2-amino-7-ethyl-6-oxo-3H-purin-9-ium-9-yl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name: [[[(2R,3S,5R)-5-(2-amino-7-ethyl-6-oxo-3H-purin-9-ium-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate Traditional Name: [[[(2R,3S,5R)-5-(2-amino-7-ethyl-6-keto-3H-purin-9-ium-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate Formula: C12H20N5O13P3 MolecularWeight: 535.234183

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=[N+](C2=C1C(=O)N=C(N2)N)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])O

Isomeric SMILES

CCN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])O

InChI

InChI=1S/C12H20N5O13P3/c1-2-16-5-17(10-9(16)11(19)15-12(13)14-10)8-3-6(18)7(28-8)4-27-32(23,24)30-33(25,26)29-31(20,21)22/h5-8,18H,2-4H2,1H3,(H6-,13,14,15,19,20,21,22,23,24,25,26)/t6-,7+,8+/m0/s1