2-[3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methyl-phenyl]ethynylphosphonic acid

Systemtic Name: 2-[3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methyl-phenyl]ethynylphosphonic acid Openeye Name: 2-[3-(2-amino-6-oxo-3H-purin-9-yl)-2-methyl-phenyl]ethynylphosphonic acid CAS Name: 2-[3-(2-amino-6-oxo-3H-purin-9-yl)-2-methylphenyl]ethynylphosphonic acid IUPAC Name: 2-[3-(2-amino-6-oxo-3H-purin-9-yl)-2-methylphenyl]ethynylphosphonic acid Traditional Name: 2-[3-(2-amino-6-keto-3H-purin-9-yl)-2-methyl-phenyl]ethynylphosphonic acid Formula: C14H12N5O4P MolecularWeight: 345.249941

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1N2C=NC3=C2NC(=NC3=O)N)C#CP(=O)(O)O

Isomeric SMILES

CC1=C(C=CC=C1N2C=NC3=C2NC(=NC3=O)N)C#CP(=O)(O)O

InChI

InChI=1S/C14H12N5O4P/c1-8-9(5-6-24(21,22)23)3-2-4-10(8)19-7-16-11-12(19)17-14(15)18-13(11)20/h2-4,7H,1H3,(H2,21,22,23)(H3,15,17,18,20)