2-azanyl-9-[(2R,3R,4S,5R)-5-[[[[[(2R,3S,4R,5R)-5-(6-azanylpurin-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-purin-9-ium-6-olate

Systemtic Name: 2-azanyl-9-[(2R,3R,4S,5R)-5-[[[[[(2R,3S,4R,5R)-5-(6-azanylpurin-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-purin-9-ium-6-olate Openeye Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[(2R,3S,4R,5R)-5-(6-azanylpurin-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-purin-9-ium-6-olate CAS Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[(2R,3S,4R,5R)-5-(6-azanyl-9-purinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]-7-methyl-6-purin-9-iumolate IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[(2R,3S,4R,5R)-5-(6-azanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate Traditional Name: 2-amino-9-[(2R,3R,4S,5R)-5-[[[[[(2R,3S,4R,5R)-5-(6-azanylpurin-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-purin-9-ium-6-olate Formula: C21H29N10O17P3 MolecularWeight: 801.326636

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=[N+](C2=C1C(=NC(=N2)N)[O-])C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O

Isomeric SMILES

CN1C=[N+](C2=C1C(=NC(=N2)N)[O-])[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O[13CH2][13C@@H]4[13C@H]([13C@H]([13C@@H](O4)[15N]5[13CH]=[15N][13C]6=[13C]5[15N]=[13CH][15N]=[13C]6[15NH2])O)O)O)O

InChI

InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/i2+1,4+1,5+1,7+1,9+1,11+1,13+1,15+1,16+1,19+1,22+1,24+1,25+1,26+1,30+1