9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate

Systemtic Name: 9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate Openeye Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate CAS Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)-2-oxolanyl]-7-methyl-2-(methylamino)-6-purin-9-iumolate IUPAC Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate Traditional Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate Formula: C12H18N5O8P MolecularWeight: 391.273781

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=NC2=C(C(=N1)[O-])N(C=[N+]2C3C(C(C(O3)COP(=O)(O)O)O)O)C

Isomeric SMILES

CNC1=NC2=C(C(=N1)[O-])N(C=[N+]2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C

InChI

InChI=1S/C12H18N5O8P/c1-13-12-14-9-6(10(20)15-12)16(2)4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,3H2,1-2H3,(H3-,13,14,15,20,21,22,23)/t5-,7-,8-,11-/m1/s1