3,7-dimethyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]propyl]xanthine Formula: C13H17N7O2S MolecularWeight: 335.38478

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NN1)SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

Isomeric SMILES

CC1=NC(=NN1)SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

InChI

InChI=1S/C13H17N7O2S/c1-8-15-12(17-16-8)23-6-4-5-20-11(21)9-10(14-7-18(9)2)19(3)13(20)22/h7H,4-6H2,1-3H3,(H,15,16,17)