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

Systemtic Name: 2-azanyl-9-[(2R,3R,4S,5R)-5-[[[[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-7-methyl-3,6-dihydropurin-9-ium-6-olate Openeye Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-7-methyl-3,6-dihydropurin-9-ium-6-olate CAS Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]-7-methyl-3,6-dihydropurin-9-ium-6-olate IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methyl-3,6-dihydropurin-9-ium-6-olate Traditional Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-7-methyl-3,6-dihydropurin-9-ium-6-olate Formula: C21H31N10O18P3 MolecularWeight: 804.448323

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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/h4-7,10-13,17-19,32-35H,2-3H2,1H3,(H,38,39)(H,40,41)(H,42,43)(H3,23,26,28)(H3,22,25,27,36)/t6-,7-,10-,11-,12-,13-,17?,18-,19-/m1/s1