1-[(4-ethylphenyl)methyl]-3-(2-methylphenyl)-7H-purine-2,6-dione hydrate

Systemtic Name: 1-[(4-ethylphenyl)methyl]-3-(2-methylphenyl)-7H-purine-2,6-dione hydrate Openeye Name: 1-[(4-ethylphenyl)methyl]-3-(o-tolyl)-7H-purine-2,6-dione hydrate CAS Name: 1-[(4-ethylphenyl)methyl]-3-(2-methylphenyl)-7H-purine-2,6-dione hydrate IUPAC Name: 1-[(4-ethylphenyl)methyl]-3-(2-methylphenyl)-7H-purine-2,6-dione hydrate Traditional Name: 1-(4-ethylbenzyl)-3-(o-tolyl)-7H-purine-2,6-quinone hydrate Formula: C42H42N8O5 MolecularWeight: 738.83348

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)CN2C(=O)C3=C(N=CN3)N(C2=O)C4=CC=CC=C4C.CCC1=CC=C(C=C1)CN2C(=O)C3=C(N=CN3)N(C2=O)C4=CC=CC=C4C.O

Isomeric SMILES

CCC1=CC=C(C=C1)CN2C(=O)C3=C(N=CN3)N(C2=O)C4=CC=CC=C4C.CCC1=CC=C(C=C1)CN2C(=O)C3=C(N=CN3)N(C2=O)C4=CC=CC=C4C.O

InChI

InChI=1S/2C21H20N4O2.H2O/c2*1-3-15-8-10-16(11-9-15)12-24-20(26)18-19(23-13-22-18)25(21(24)27)17-7-5-4-6-14(17)2;/h2*4-11,13H,3,12H2,1-2H3,(H,22,23);1H2