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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CN2C=NC3=C2NC(=NC3=O)N)C#CP(=O)(O)O

Isomeric SMILES

C1=CC=C(C(=C1)CN2C=NC3=C2NC(=NC3=O)N)C#CP(=O)(O)O

InChI

InChI=1S/C14H12N5O4P/c15-14-17-12-11(13(20)18-14)16-8-19(12)7-10-4-2-1-3-9(10)5-6-24(21,22)23/h1-4,8H,7H2,(H2,21,22,23)(H3,15,17,18,20)