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

Systemtic Name: 3,7-dimethyl-1-[3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Openeye Name: 1-[3-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Traditional Name: 1-[3-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)thio]propyl]-3,7-dimethyl-xanthine Formula: C16H21N7O2S MolecularWeight: 375.44864

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1CC=C)SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

Isomeric SMILES

CC1=NN=C(N1CC=C)SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

InChI

InChI=1S/C16H21N7O2S/c1-5-7-22-11(2)18-19-15(22)26-9-6-8-23-14(24)12-13(17-10-20(12)3)21(4)16(23)25/h5,10H,1,6-9H2,2-4H3