8-(3-azanylpiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(3-methylsulfanylphenyl)-2-oxidanylidene-ethyl]purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(3-methylsulfanylphenyl)-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(3-methylsulfanylphenyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-[3-(methylthio)phenyl]-2-oxoethyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(3-methylsulfanylphenyl)-2-oxoethyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-1-[2-keto-2-[3-(methylthio)phenyl]ethyl]-3-methyl-7-(3-methylbut-2-enyl)xanthine Formula: C25H32N6O3S MolecularWeight: 496.62498

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC(=O)C4=CC(=CC=C4)SC)C)C

Isomeric SMILES

CC(=CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC(=O)C4=CC(=CC=C4)SC)C)C

InChI

InChI=1S/C25H32N6O3S/c1-16(2)10-12-30-21-22(27-24(30)29-11-6-8-18(26)14-29)28(3)25(34)31(23(21)33)15-20(32)17-7-5-9-19(13-17)35-4/h5,7,9-10,13,18H,6,8,11-12,14-15,26H2,1-4H3