[(2R,3S,4R,5S)-5-(6-aminocarbonylpyridin-1-ium-2-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,5S)-5-(6-aminocarbonylpyridin-1-ium-2-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,5S)-5-(6-carbamoylpyridin-1-ium-2-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,5S)-5-(6-carbamoyl-2-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,5S)-5-(6-carbamoylpyridin-1-ium-2-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,5S)-5-(6-carbamoylpyridin-1-ium-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate Formula: C21H27N7O14P2 MolecularWeight: 663.425102

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=[NH+]C(=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(=[NH+]C(=C1)[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)C(=O)N

InChI

InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1