3-methyl-8-[methyl-(phenylmethyl)amino]-7-[(2R)-2-methyl-3-pyrimidin-2-ylsulfanyl-propyl]purine-2,6-dione

Systemtic Name: 3-methyl-8-[methyl-(phenylmethyl)amino]-7-[(2R)-2-methyl-3-pyrimidin-2-ylsulfanyl-propyl]purine-2,6-dione Openeye Name: 8-[benzyl(methyl)amino]-3-methyl-7-[(2R)-2-methyl-3-pyrimidin-2-ylsulfanyl-propyl]purine-2,6-dione CAS Name: 3-methyl-8-[methyl-(phenylmethyl)amino]-7-[(2R)-2-methyl-3-(2-pyrimidinylthio)propyl]purine-2,6-dione IUPAC Name: 8-[benzyl(methyl)amino]-3-methyl-7-[(2R)-2-methyl-3-pyrimidin-2-ylsulfanylpropyl]purine-2,6-dione Traditional Name: 8-[benzyl(methyl)amino]-3-methyl-7-[(2R)-2-methyl-3-(2-pyrimidylthio)propyl]xanthine Formula: C22H25N7O2S MolecularWeight: 451.5446

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N(C)CC3=CC=CC=C3)N(C(=O)NC2=O)C)CSC4=NC=CC=N4

Isomeric SMILES

C[C@H](CN1C2=C(N=C1N(C)CC3=CC=CC=C3)N(C(=O)NC2=O)C)CSC4=NC=CC=N4

InChI

InChI=1S/C22H25N7O2S/c1-15(14-32-20-23-10-7-11-24-20)12-29-17-18(28(3)22(31)26-19(17)30)25-21(29)27(2)13-16-8-5-4-6-9-16/h4-11,15H,12-14H2,1-3H3,(H,26,30,31)/t15-/m1/s1