[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-5-(6-azanyl-7H-purin-9-ium-9-yl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate

Systemtic Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-5-(6-azanyl-7H-purin-9-ium-9-yl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate Openeye Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(6-amino-7H-purin-9-ium-9-yl)tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate CAS Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(6-amino-7H-purin-9-ium-9-yl)-2-oxolanyl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)-3-oxolanyl] hydrogen phosphate IUPAC Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-amino-7H-purin-9-ium-9-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate Traditional Name: [(2R,3S,5R)-5-adenin-9-yl-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-adenin-9-yl-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(6-amino-7H-purin-9-ium-9-yl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] [(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate Formula: C39H51N18O22P4+ MolecularWeight: 1247.824684

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)O)N6C=NC7=C6N=CN=C7N)[N+]8=CNC9=C8N=CN=C9N)N1C=NC2=C1N=CN=C2N)O

Isomeric SMILES

C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=CN=C7N)[N+]8=CNC9=C8N=CN=C9N)N1C=NC2=C1N=CN=C2N)O

InChI

InChI=1S/C39H50N18O22P4/c40-25-1-2-54(39(59)53-25)26-3-17(58)21(73-26)7-70-81(63,64)78-19-5-28(56-15-51-31-34(42)45-12-48-37(31)56)75-23(19)9-72-83(67,68)79-20-6-29(57-16-52-32-35(43)46-13-49-38(32)57)76-24(20)10-71-82(65,66)77-18-4-27(74-22(18)8-69-80(60,61)62)55-14-50-30-33(41)44-11-47-36(30)55/h1-2,11-24,26-29,58H,3-10H2,(H13,40,41,42,43,44,45,46,47,48,49,53,59,60,61,62,63,64,65,66,67,68)/p+1/t17-,18-,19-,20-,21+,22+,23+,24+,26+,27+,28+,29+/m0/s1