[[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(8-methyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-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,3S,4R,5R)-5-(8-methyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate Openeye Name: [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(8-methyl-6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl hydrogen phosphate CAS Name: [[(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(8-methyl-6-oxo-3H-purin-9-yl)-2-oxolanyl]methyl hydrogen phosphate IUPAC Name: [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(8-methyl-6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate Traditional Name: [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-keto-8-methyl-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl hydrogen phosphate Formula: C22H29N6O15P2+ MolecularWeight: 679.444382

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)[N+]5=CC=CC(=C5)C(=O)N)O)O)O)O)NC=NC2=O

Isomeric SMILES

CC1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)[N+]5=CC=CC(=C5)C(=O)N)O)O)O)O)NC=NC2=O

InChI

InChI=1S/C22H28N6O15P2/c1-9-26-13-19(24-8-25-20(13)34)28(9)22-17(32)15(30)12(42-22)7-40-45(37,38)43-44(35,36)39-6-11-14(29)16(31)21(41-11)27-4-2-3-10(5-27)18(23)33/h2-5,8,11-12,14-17,21-22,29-32H,6-7H2,1H3,(H4-,23,24,25,33,34,35,36,37,38)/p+1/t11-,12-,14-,15-,16-,17-,21-,22-/m1/s1