9-(4-oxidanylbutyl)-2-phenylazanyl-3H-purin-6-one; phosphonomethanoic acid

Systemtic Name: 9-(4-oxidanylbutyl)-2-phenylazanyl-3H-purin-6-one; phosphonomethanoic acid Openeye Name: 2-anilino-9-(4-hydroxybutyl)-3H-purin-6-one; phosphonoformic acid CAS Name: 2-anilino-9-(4-hydroxybutyl)-3H-purin-6-one; phosphonoformic acid IUPAC Name: 2-anilino-9-(4-hydroxybutyl)-3H-purin-6-one; phosphonoformic acid Traditional Name: 2-anilino-9-(4-hydroxybutyl)-3H-purin-6-one; phosphonoformic acid Formula: C16H20N5O7P MolecularWeight: 425.333061

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)NC2=NC(=O)C3=C(N2)N(C=N3)CCCCO.C(=O)(O)P(=O)(O)O

Isomeric SMILES

C1=CC=C(C=C1)NC2=NC(=O)C3=C(N2)N(C=N3)CCCCO.C(=O)(O)P(=O)(O)O

InChI

InChI=1S/C15H17N5O2.CH3O5P/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11;2-1(3)7(4,5)6/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22);(H,2,3)(H2,4,5,6)