3-methyl-7-[(3-methylphenyl)methyl]-8-[[(1S)-1-phenylethyl]amino]purine-2,6-dione

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[[(1S)-1-phenylethyl]amino]purine-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-[[(1S)-1-phenylethyl]amino]purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[[(1S)-1-phenylethyl]amino]purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[[(1S)-1-phenylethyl]amino]purine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-[[(1S)-1-phenylethyl]amino]xanthine Formula: C22H23N5O2 MolecularWeight: 389.45032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2NC(C)C4=CC=CC=C4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N[C@@H](C)C4=CC=CC=C4)N(C(=O)NC3=O)C

InChI

InChI=1S/C22H23N5O2/c1-14-8-7-9-16(12-14)13-27-18-19(26(3)22(29)25-20(18)28)24-21(27)23-15(2)17-10-5-4-6-11-17/h4-12,15H,13H2,1-3H3,(H,23,24)(H,25,28,29)/t15-/m0/s1