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

Systemtic Name: 7-[(E)-but-2-enyl]-8-[(2R)-3-chloranyl-2-oxidanyl-propyl]sulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-but-2-enyl]-8-[(2R)-3-chloro-2-hydroxy-propyl]sulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-but-2-enyl]-8-[[(2R)-3-chloro-2-hydroxypropyl]thio]-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-but-2-enyl]-8-[(2R)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-but-2-enyl]-8-[[(2R)-3-chloro-2-hydroxy-propyl]thio]-3-methyl-xanthine Formula: C13H17ClN4O3S MolecularWeight: 344.81708

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Descriptors Computed from Structure

Canonical SMILES:

CC=CCN1C2=C(N=C1SCC(CCl)O)N(C(=O)NC2=O)C

Isomeric SMILES

C/C=C/CN1C2=C(N=C1SC[C@H](CCl)O)N(C(=O)NC2=O)C

InChI

InChI=1S/C13H17ClN4O3S/c1-3-4-5-18-9-10(17(2)12(21)16-11(9)20)15-13(18)22-7-8(19)6-14/h3-4,8,19H,5-7H2,1-2H3,(H,16,20,21)/b4-3+/t8-/m0/s1