3-methyl-7-(phenylmethyl)-1-(1-phosphonatopentan-3-yl)purine-2,6-dione

Systemtic Name: 3-methyl-7-(phenylmethyl)-1-(1-phosphonatopentan-3-yl)purine-2,6-dione Openeye Name: 7-benzyl-1-(1-ethyl-3-phosphonato-propyl)-3-methyl-purine-2,6-dione CAS Name: 3-methyl-7-(phenylmethyl)-1-(1-phosphonatopentan-3-yl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-1-(1-phosphonatopentan-3-yl)purine-2,6-dione Traditional Name: 7-benzyl-1-(1-ethyl-3-phosphonato-propyl)-3-methyl-xanthine Formula: C18H21N4O5P-2 MolecularWeight: 404.356901

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CCP(=O)([O-])[O-])N1C(=O)C2=C(N=CN2CC3=CC=CC=C3)N(C1=O)C

Isomeric SMILES

CCC(CCP(=O)([O-])[O-])N1C(=O)C2=C(N=CN2CC3=CC=CC=C3)N(C1=O)C

InChI

InChI=1S/C18H23N4O5P/c1-3-14(9-10-28(25,26)27)22-17(23)15-16(20(2)18(22)24)19-12-21(15)11-13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H2,25,26,27)/p-2