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

Systemtic Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methyl [(2R,3S)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate Openeye Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methyl [(2R,3S)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate CAS Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy]phosphoryl]oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-2-oxolanyl]methyl [(2R,3S)-2-(phosphonooxymethyl)-3-oxolanyl] hydrogen phosphate IUPAC Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [(2R,3S)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate Traditional Name: [(2R,3S,5R)-5-adenin-9-yl-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-adenin-9-yl-3-[[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2-amino-6-keto-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [(2R,3S)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate Formula: C45H60N17O29P5 MolecularWeight: 1457.923205

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CCOC6COP(=O)(O)O)N7C=NC8=C7N=CN=C8N)N9C=NC1=C9NC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)O

Isomeric SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)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[C@H]6CCO[C@@H]6COP(=O)(O)O)N7C=NC8=C7N=CN=C8N)N9C=NC1=C9NC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)O

InChI

InChI=1S/C45H60N17O29P5/c1-19-8-59(45(66)58-42(19)64)30-4-20(63)25(84-30)9-80-94(72,73)89-22-5-31(60-16-53-34-37(46)49-14-51-39(34)60)86-28(22)12-82-96(76,77)91-24-7-33(62-18-55-36-41(62)56-44(48)57-43(36)65)87-29(24)13-83-95(74,75)90-23-6-32(61-17-54-35-38(47)50-15-52-40(35)61)85-27(23)11-81-93(70,71)88-21-2-3-78-26(21)10-79-92(67,68)69/h8,14-18,20-33,63H,2-7,9-13H2,1H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H2,46,49,51)(H2,47,50,52)(H,58,64,66)(H2,67,68,69)(H3,48,56,57,65)/t20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+/m0/s1