3-methyl-1-(phenylmethyl)-7-(4-phosphonatobutyl)purine-2,6-dione

Systemtic Name: 3-methyl-1-(phenylmethyl)-7-(4-phosphonatobutyl)purine-2,6-dione Openeye Name: 1-benzyl-3-methyl-7-(4-phosphonatobutyl)purine-2,6-dione CAS Name: 3-methyl-1-(phenylmethyl)-7-(4-phosphonatobutyl)purine-2,6-dione IUPAC Name: 1-benzyl-3-methyl-7-(4-phosphonatobutyl)purine-2,6-dione Traditional Name: 1-benzyl-3-methyl-7-(4-phosphonatobutyl)xanthine Formula: C17H19N4O5P-2 MolecularWeight: 390.330321

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C=N2)CCCCP(=O)([O-])[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C=N2)CCCCP(=O)([O-])[O-]

InChI

InChI=1S/C17H21N4O5P/c1-19-15-14(20(12-18-15)9-5-6-10-27(24,25)26)16(22)21(17(19)23)11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H2,24,25,26)/p-2