(2R,3R,4S,5R)-2-[4-(aminocarbamoyl)pyridin-1-ium-1-yl]-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-olate

Systemtic Name: (2R,3R,4S,5R)-2-[4-(aminocarbamoyl)pyridin-1-ium-1-yl]-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-olate Openeye Name: (2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-[4-(hydrazinecarbonyl)pyridin-1-ium-1-yl]-4-hydroxy-tetrahydrofuran-3-olate CAS Name: (2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-[4-(hydrazinecarbonyl)-1-pyridin-1-iumyl]-4-hydroxy-3-oxolanolate IUPAC Name: (2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-[4-(hydrazinecarbonyl)pyridin-1-ium-1-yl]-4-hydroxyoxolan-3-olate Traditional Name: (2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(4-carbazoylpyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate Formula: C21H28N8O14P2 MolecularWeight: 678.439742

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Descriptors Computed from Structure

Canonical SMILES:

C1=C[N+](=CC=C1C(=O)NN)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=C1C(=O)NN)[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/C21H27N8O14P2/c22-17-12-18(25-7-24-17)29(8-26-12)21-16(33)14(31)11(42-21)6-40-45(37,38)43-44(35,36)39-5-10-13(30)15(32)20(41-10)28-3-1-9(2-4-28)19(34)27-23/h1-4,7-8,10-11,13-16,20-21,23,30-31,33H,5-6H2,(H5,22,24,25,34,35,36,37,38)/q-1/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1