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

Systemtic Name: 8-[(2S)-2,3-bis(oxidanyl)propyl]sulfanyl-7-[(E)-but-2-enyl]-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-but-2-enyl]-8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-but-2-enyl]-8-[[(2S)-2,3-dihydroxypropyl]thio]-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-but-2-enyl]-8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-but-2-enyl]-8-[[(2S)-2,3-dihydroxypropyl]thio]-3-methyl-xanthine Formula: C13H18N4O4S MolecularWeight: 326.37142

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H18N4O4S/c1-3-4-5-17-9-10(16(2)12(21)15-11(9)20)14-13(17)22-7-8(19)6-18/h3-4,8,18-19H,5-7H2,1-2H3,(H,15,20,21)/b4-3+/t8-/m0/s1