(2R,3R,4S,5R)-2-(3-aminocarbonyl-5-methyl-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-(3-aminocarbonyl-5-methyl-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-(3-carbamoyl-5-methyl-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-(3-carbamoyl-5-methyl-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-(3-carbamoyl-5-methylpyridin-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-(3-carbamoyl-5-methyl-pyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate Formula: C22H29N7O14P2 MolecularWeight: 677.451682

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+](=CC(=C1)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

CC1=C[N+](=CC(=C1)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/C22H29N7O14P2/c1-9-2-10(19(24)34)4-28(3-9)21-16(32)14(30)11(41-21)5-39-44(35,36)43-45(37,38)40-6-12-15(31)17(33)22(42-12)29-8-27-13-18(23)25-7-26-20(13)29/h2-4,7-8,11-12,14-17,21-22,30-31,33H,5-6H2,1H3,(H2,24,34)(H,35,36)(H,37,38)(H2,23,25,26)/t11-,12-,14-,15-,16-,17-,21-,22-/m1/s1