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

Systemtic Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione Openeye Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-[(3S)-3-methyl-1-piperidyl]purine-2,6-dione CAS Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-3-methyl-8-[(3S)-3-methyl-1-piperidinyl]purine-2,6-dione IUPAC Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione Traditional Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-3-methyl-8-[(3S)-3-methylpiperidino]xanthine Formula: C22H26N6O3S MolecularWeight: 454.54524

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=NC3=C(N2CCCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C

Isomeric SMILES

C[C@H]1CCCN(C1)C2=NC3=C(N2CCCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H26N6O3S/c1-14-7-5-10-27(13-14)20-24-18-17(19(29)25-21(30)26(18)2)28(20)11-6-12-32-22-23-15-8-3-4-9-16(15)31-22/h3-4,8-9,14H,5-7,10-13H2,1-2H3,(H,25,29,30)/t14-/m0/s1