3-butyl-7-methyl-8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[[4-methyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[[4-methyl-5-(2-methyl-3-furanyl)-1,2,4-triazol-3-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[[[4-methyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]thio]methyl]xanthine Formula: C19H23N7O3S MolecularWeight: 429.49602

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C4=C(OC=C4)C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C4=C(OC=C4)C)C

InChI

InChI=1S/C19H23N7O3S/c1-5-6-8-26-16-14(17(27)21-18(26)28)24(3)13(20-16)10-30-19-23-22-15(25(19)4)12-7-9-29-11(12)2/h7,9H,5-6,8,10H2,1-4H3,(H,21,27,28)