2-azanyl-9-[1,3-bis(oxidanyl)propan-2-yloxymethyl]-3H-purin-6-one; phosphoric acid

Systemtic Name: 2-azanyl-9-[1,3-bis(oxidanyl)propan-2-yloxymethyl]-3H-purin-6-one; phosphoric acid Openeye Name: 2-amino-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-3H-purin-6-one; phosphoric acid CAS Name: 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purin-6-one; phosphoric acid IUPAC Name: 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purin-6-one; phosphoric acid Traditional Name: 2-amino-9-[(2-hydroxy-1-methylol-ethoxy)methyl]-3H-purin-6-one; phosphoric acid Formula: C9H22N5O16P3 MolecularWeight: 549.216163

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Descriptors Computed from Structure

Canonical SMILES:

C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O

Isomeric SMILES

C1=NC2=C(N1COC(CO)CO)NC(=NC2=O)N.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O

InChI

InChI=1S/C9H13N5O4.3H3O4P/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16;3*1-5(2,3)4/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17);3*(H3,1,2,3,4)