8-[(E)-2-(2,5-dimethylphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione hydrate

Systemtic Name: 8-[(E)-2-(2,5-dimethylphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione hydrate Openeye Name: 8-[(E)-2-(2,5-dimethylphenyl)vinyl]-1,3-diethyl-7H-purine-2,6-dione hydrate CAS Name: 8-[(E)-2-(2,5-dimethylphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione hydrate IUPAC Name: 8-[(E)-2-(2,5-dimethylphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione hydrate Traditional Name: 8-[(E)-2-(2,5-dimethylphenyl)vinyl]-1,3-diethyl-7H-purine-2,6-quinone hydrate Formula: C38H46N8O5 MolecularWeight: 694.82244

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C=CC3=C(C=CC(=C3)C)C.CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C=CC3=C(C=CC(=C3)C)C.O

Isomeric SMILES

CCN1C(=O)N(C(=O)C2=C1N=C(N2)/C=C/C3=C(C=CC(=C3)C)C)CC.CCN1C(=O)N(C(=O)C2=C1N=C(N2)/C=C/C3=C(C=CC(=C3)C)C)CC.O

InChI

InChI=1S/2C19H22N4O2.H2O/c2*1-5-22-17-16(18(24)23(6-2)19(22)25)20-15(21-17)10-9-14-11-12(3)7-8-13(14)4;/h2*7-11H,5-6H2,1-4H3,(H,20,21);1H2/b2*10-9+;