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

Systemtic Name: 2-azanyl-9-[1,3-bis(oxidanyl)propan-2-yloxymethyl]-3H-purin-6-one; phosphonomethanoic acid Openeye Name: 2-amino-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-3H-purin-6-one; phosphonoformic acid CAS Name: 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purin-6-one; phosphonoformic acid IUPAC Name: 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purin-6-one; phosphonoformic acid Traditional Name: 2-amino-9-[(2-hydroxy-1-methylol-ethoxy)methyl]-3H-purin-6-one; phosphonoformic acid Formula: C10H16N5O9P MolecularWeight: 381.235901

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H13N5O4.CH3O5P/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16;2-1(3)7(4,5)6/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17);(H,2,3)(H2,4,5,6)