8-(5-chloranyl-3-methyl-pyrazol-1-yl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-(5-chloranyl-3-methyl-pyrazol-1-yl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(5-chloro-3-methyl-pyrazol-1-yl)-3-methyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-(5-chloro-3-methyl-1-pyrazolyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(5-chloro-3-methylpyrazol-1-yl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(5-chloro-3-methyl-pyrazol-1-yl)-3-methyl-7-(4-methylbenzyl)xanthine Formula: C18H17ClN6O2 MolecularWeight: 384.81958

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2N4C(=CC(=N4)C)Cl)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2N4C(=CC(=N4)C)Cl)N(C(=O)NC3=O)C

InChI

InChI=1S/C18H17ClN6O2/c1-10-4-6-12(7-5-10)9-24-14-15(23(3)18(27)21-16(14)26)20-17(24)25-13(19)8-11(2)22-25/h4-8H,9H2,1-3H3,(H,21,26,27)