7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-purine-2,6-dione

Systemtic Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-purine-2,6-dione Openeye Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione IUPAC Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione Traditional Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-xanthine Formula: C25H24N6O3S MolecularWeight: 488.56146

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC4=CC=CC=C4C3)CCCSC5=NC6=CC=CC=C6O5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCC4=CC=CC=C4C3)CCCSC5=NC6=CC=CC=C6O5

InChI

InChI=1S/C25H24N6O3S/c1-29-21-20(22(32)28-24(29)33)31(12-6-14-35-25-26-18-9-4-5-10-19(18)34-25)23(27-21)30-13-11-16-7-2-3-8-17(16)15-30/h2-5,7-10H,6,11-15H2,1H3,(H,28,32,33)