8-[(2R)-3-chloranyl-2-oxidanyl-propyl]sulfanyl-7-dodecyl-3-methyl-purine-2,6-dione

Systemtic Name: 8-[(2R)-3-chloranyl-2-oxidanyl-propyl]sulfanyl-7-dodecyl-3-methyl-purine-2,6-dione Openeye Name: 8-[(2R)-3-chloro-2-hydroxy-propyl]sulfanyl-7-dodecyl-3-methyl-purine-2,6-dione CAS Name: 8-[[(2R)-3-chloro-2-hydroxypropyl]thio]-7-dodecyl-3-methylpurine-2,6-dione IUPAC Name: 8-[(2R)-3-chloro-2-hydroxypropyl]sulfanyl-7-dodecyl-3-methylpurine-2,6-dione Traditional Name: 8-[[(2R)-3-chloro-2-hydroxy-propyl]thio]-7-lauryl-3-methyl-xanthine Formula: C21H35ClN4O3S MolecularWeight: 459.0456

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCN1C2=C(N=C1SCC(CCl)O)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCCCCCCCN1C2=C(N=C1SC[C@H](CCl)O)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H35ClN4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-26-17-18(25(2)20(29)24-19(17)28)23-21(26)30-15-16(27)14-22/h16,27H,3-15H2,1-2H3,(H,24,28,29)/t16-/m0/s1