[(2R,3S,4R,5R)-5-[3-aminocarbonyl-4-[(1S)-1-oxidanyl-2-oxidanylidene-3-phosphonooxy-propyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphate

Systemtic Name: [(2R,3S,4R,5R)-5-[3-aminocarbonyl-4-[(1S)-1-oxidanyl-2-oxidanylidene-3-phosphonooxy-propyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphate Openeye Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-[(1S)-1-hydroxy-2-oxo-3-phosphonooxy-propyl]pyridin-1-ium-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate CAS Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-[(1S)-1-hydroxy-2-oxo-3-phosphonooxypropyl]-1-pyridin-1-iumyl]-3,4-dihydroxy-2-oxolanyl]methyl phosphate IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-[(1S)-1-hydroxy-2-oxo-3-phosphonooxypropyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate Traditional Name: [[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-[(1S)-1-hydroxy-2-keto-3-phosphonooxy-propyl]pyridin-1-ium-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate Formula: C24H32N7O20P3 MolecularWeight: 831.467063

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Descriptors Computed from Structure

Canonical SMILES:

C1=C[N+](=CC(=C1C(C(=O)COP(=O)(O)O)O)C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O

Isomeric SMILES

C1=C[N+](=CC(=C1[C@@H](C(=O)COP(=O)(O)O)O)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O

InChI

InChI=1S/C24H32N7O20P3/c25-20-14-22(28-7-27-20)31(8-29-14)24-19(37)17(35)13(50-24)6-48-54(44,45)51-53(42,43)47-5-12-16(34)18(36)23(49-12)30-2-1-9(10(3-30)21(26)38)15(33)11(32)4-46-52(39,40)41/h1-3,7-8,12-13,15-19,23-24,33-37H,4-6H2,(H7-,25,26,27,28,38,39,40,41,42,43,44,45)/t12-,13-,15+,16-,17-,18-,19-,23-,24-/m1/s1