[[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-2,3-dihydrofuran-2-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] [(2R,3R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-2,3-dihydrofuran-2-yl]methyl hydrogen phosphate Openeye Name: [[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-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: [[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate IUPAC Name: [[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate Traditional Name: [[(2R,3R)-5-adenin-9-yl-3,4-dihydroxy-2,3-dihydrofuran-2-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: C21H26N7O14P2+ MolecularWeight: 662.417162

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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)OCC3C(C(=C(O3)N4C=NC5=C4N=CN=C5N)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@@H]3[C@H](C(=C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N

InChI

InChI=1S/C21H25N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-15,20,29-31H,5-6H2,(H6-,22,23,24,25,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,20-/m1/s1