7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione

Systemtic Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione Openeye Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-[(3S)-3-methyl-1-piperidyl]purine-2,6-dione CAS Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-3-methyl-8-[(3S)-3-methyl-1-piperidinyl]purine-2,6-dione IUPAC Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione Traditional Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-3-methyl-8-[(3S)-3-methylpiperidino]xanthine Formula: C21H24N6O3S MolecularWeight: 440.51866

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C

Isomeric SMILES

C[C@H]1CCCN(C1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H24N6O3S/c1-13-6-5-9-26(12-13)19-23-17-16(18(28)24-20(29)25(17)2)27(19)10-11-31-21-22-14-7-3-4-8-15(14)30-21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,24,28,29)/t13-/m0/s1