1,3-diethyl-8-[(E)-2-(3-fluoranyl-2-methyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione hydrate

Systemtic Name: 1,3-diethyl-8-[(E)-2-(3-fluoranyl-2-methyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione hydrate Openeye Name: 1,3-diethyl-8-[(E)-2-(3-fluoro-2-methyl-phenyl)vinyl]-7-methyl-purine-2,6-dione hydrate CAS Name: 1,3-diethyl-8-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-7-methylpurine-2,6-dione hydrate IUPAC Name: 1,3-diethyl-8-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-7-methylpurine-2,6-dione hydrate Traditional Name: 1,3-diethyl-8-[(E)-2-(3-fluoro-2-methyl-phenyl)vinyl]-7-methyl-xanthine hydrate Formula: C38H44F2N8O5 MolecularWeight: 730.803366

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCN1C(=O)N(C(=O)C2=C1N=C(N2C)/C=C/C3=C(C(=CC=C3)F)C)CC.CCN1C(=O)N(C(=O)C2=C1N=C(N2C)/C=C/C3=C(C(=CC=C3)F)C)CC.O

InChI

InChI=1S/2C19H21FN4O2.H2O/c2*1-5-23-17-16(18(25)24(6-2)19(23)26)22(4)15(21-17)11-10-13-8-7-9-14(20)12(13)3;/h2*7-11H,5-6H2,1-4H3;1H2/b2*11-10+;