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

Systemtic Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate Openeye Name: [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate CAS Name: [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] hydrogen phosphate IUPAC Name: [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate Traditional Name: [(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate Formula: C29H37N13O18P2 MolecularWeight: 917.627902

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=NC5=C4N=CN=C5N)CO)OP(=O)(O)OCC6C(C(C(O6)N7C=NC8=C7NC(=NC8=O)N)O)O)O

Isomeric SMILES

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=CN=C5N)CO)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7NC(=NC8=O)N)O)O)O

InChI

InChI=1S/C29H37N13O18P2/c30-12-1-2-40(29(49)37-12)26-18(47)20(60-61(50,51)54-4-10-15(44)16(45)25(57-10)42-8-36-14-23(42)38-28(32)39-24(14)48)11(58-26)5-55-62(52,53)59-19-9(3-43)56-27(17(19)46)41-7-35-13-21(31)33-6-34-22(13)41/h1-2,6-11,15-20,25-27,43-47H,3-5H2,(H,50,51)(H,52,53)(H2,30,37,49)(H2,31,33,34)(H3,32,38,39,48)/t9-,10-,11-,15-,16-,17-,18-,19-,20-,25-,26-,27-/m1/s1