8-[[(2S)-butan-2-yl]amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-[[(2S)-butan-2-yl]amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-8-[[(1S)-1-methylpropyl]amino]-1-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-[[(2S)-butan-2-yl]amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[[(2S)-butan-2-yl]amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-(4-methylbenzyl)-8-[[(1S)-1-methylpropyl]amino]xanthine Formula: C19H25N5O2 MolecularWeight: 355.4341

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC1=NC2=C(N1C)C(=O)N(C(=O)N2C)CC3=CC=C(C=C3)C

Isomeric SMILES

CC[C@H](C)NC1=NC2=C(N1C)C(=O)N(C(=O)N2C)CC3=CC=C(C=C3)C

InChI

InChI=1S/C19H25N5O2/c1-6-13(3)20-18-21-16-15(22(18)4)17(25)24(19(26)23(16)5)11-14-9-7-12(2)8-10-14/h7-10,13H,6,11H2,1-5H3,(H,20,21)/t13-/m0/s1