tetraazanium [(2R,3S,5S)-5-[6-(methylamino)purin-9-yl]-2-(phosphonatooxymethyl)oxan-3-yl] phosphate

Systemtic Name: tetraazanium [(2R,3S,5S)-5-[6-(methylamino)purin-9-yl]-2-(phosphonatooxymethyl)oxan-3-yl] phosphate Openeye Name: tetraammonium [(2R,3S,5S)-5-[6-(methylamino)purin-9-yl]-2-(phosphonatooxymethyl)tetrahydropyran-3-yl] phosphate CAS Name: tetraammonium [(2R,3S,5S)-5-[6-(methylamino)-9-purinyl]-2-(phosphonatooxymethyl)-3-oxanyl] phosphate IUPAC Name: tetraazanium [(2R,3S,5S)-5-[6-(methylamino)purin-9-yl]-2-(phosphonatooxymethyl)oxan-3-yl] phosphate Traditional Name: tetraammonium [(2R,3S,5S)-5-[6-(methylamino)purin-9-yl]-2-(phosphatomethyl)tetrahydropyran-3-yl] phosphate Formula: C12H31N9O9P2 MolecularWeight: 507.376962

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CNC1=NC=NC2=C1N=CN2C3CC(C(OC3)COP(=O)([O-])[O-])OP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+]

Isomeric SMILES

CNC1=NC=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](OC3)COP(=O)([O-])[O-])OP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+]

InChI

InChI=1S/C12H19N5O9P2.4H3N/c1-13-11-10-12(15-5-14-11)17(6-16-10)7-2-8(26-28(21,22)23)9(24-3-7)4-25-27(18,19)20;;;;/h5-9H,2-4H2,1H3,(H,13,14,15)(H2,18,19,20)(H2,21,22,23);4*1H3/t7-,8-,9+;;;;/m0..../s1