[[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(1S,2R,3R,5R)-3-(6-aminopurin-9-yl)-2-phosphonooxy-4,6-dioxabicyclo[3.1.0]hexan-5-yl]methyl hydrogen phosphate

Systemtic Name: [[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(1S,2R,3R,5R)-3-(6-aminopurin-9-yl)-2-phosphonooxy-4,6-dioxabicyclo[3.1.0]hexan-5-yl]methyl hydrogen phosphate Openeye Name: [[(1S,2R,3R,5R)-3-(6-aminopurin-9-yl)-2-phosphonooxy-4,6-dioxabicyclo[3.1.0]hexan-5-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate CAS Name: [[(1S,2R,3R,5R)-3-(6-aminopurin-9-yl)-2-phosphonooxy-4,6-dioxabicyclo[3.1.0]hexan-5-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate IUPAC Name: [[(1S,2R,3R,5R)-3-(6-aminopurin-9-yl)-2-phosphonooxy-4,6-dioxabicyclo[3.1.0]hexan-5-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate Traditional Name: [[(1S,2R,3R,5R)-3-adenin-9-yl-2-phosphonooxy-4,6-dioxabicyclo[3.1.0]hexan-5-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate Formula: C21H27N7O17P3+ MolecularWeight: 742.397063

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC34C(O3)C(C(O4)N5C=NC6=C5N=CN=C6N)OP(=O)(O)O)O)O)C(=O)N

Isomeric SMILES

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@]34[C@@H](O3)[C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)OP(=O)(O)O)O)O)C(=O)N

InChI

InChI=1S/C21H26N7O17P3/c22-16-11-18(25-7-24-16)28(8-26-11)20-14(44-46(32,33)34)15-21(42-15,43-20)6-40-48(37,38)45-47(35,36)39-5-10-12(29)13(30)19(41-10)27-3-1-2-9(4-27)17(23)31/h1-4,7-8,10,12-15,19-20,29-30H,5-6H2,(H7-,22,23,24,25,31,32,33,34,35,36,37,38)/p+1/t10-,12-,13-,14-,15+,19-,20-,21-/m1/s1