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

Systemtic Name: 3-methyl-7-(phenylmethyl)-1-(3-phosphonatopropyl)purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-1-(3-phosphonatopropyl)purine-2,6-dione CAS Name: 3-methyl-7-(phenylmethyl)-1-(3-phosphonatopropyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-1-(3-phosphonatopropyl)purine-2,6-dione Traditional Name: 7-benzyl-3-methyl-1-(3-phosphonatopropyl)xanthine Formula: C16H17N4O5P-2 MolecularWeight: 376.303741

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H19N4O5P/c1-18-14-13(19(11-17-14)10-12-6-3-2-4-7-12)15(21)20(16(18)22)8-5-9-26(23,24)25/h2-4,6-7,11H,5,8-10H2,1H3,(H2,23,24,25)/p-2