[[(2R,3S,4R,5R)-5-(2-azanyl-7-methyl-6-oxidanyl-3,6-dihydropurin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate

Systemtic Name: [[(2R,3S,4R,5R)-5-(2-azanyl-7-methyl-6-oxidanyl-3,6-dihydropurin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate Openeye Name: [[(2R,3S,4R,5R)-5-(2-amino-6-hydroxy-7-methyl-3,6-dihydropurin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate CAS Name: [[(2R,3S,4R,5R)-5-(2-amino-6-hydroxy-7-methyl-3,6-dihydropurin-9-ium-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-hydroxy-7-methyl-3,6-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate Traditional Name: [[(2R,3S,4R,5R)-5-(2-amino-6-hydroxy-7-methyl-3,6-dihydropurin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate Formula: C21H32N10O18P3+ MolecularWeight: 805.456263

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=[N+](C2=C1C(N=C(N2)N)O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5NC(=NC6=O)N)O)O)O)O

Isomeric SMILES

CN1C=[N+](C2=C1C(N=C(N2)N)O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=NC6=O)N)O)O)O)O

InChI

InChI=1S/C21H31N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,17-19,32-35,37H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12-,13-,17?,18-,19-/m1/s1