8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7-propyl-purine-2,6-dione

Systemtic Name: 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7-propyl-purine-2,6-dione Openeye Name: 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]sulfanyl-1,3-dimethyl-7-propyl-purine-2,6-dione CAS Name: 8-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-1,3-dimethyl-7-propylpurine-2,6-dione IUPAC Name: 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione Traditional Name: 8-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]thio]-1,3-dimethyl-7-propyl-xanthine Formula: C21H25N5O3S MolecularWeight: 427.5199

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1SCC(=O)N3CCC4=CC=CC=C4C3)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCCN1C2=C(N=C1SCC(=O)N3CCC4=CC=CC=C4C3)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C21H25N5O3S/c1-4-10-26-17-18(23(2)21(29)24(3)19(17)28)22-20(26)30-13-16(27)25-11-9-14-7-5-6-8-15(14)12-25/h5-8H,4,9-13H2,1-3H3