3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxidanylpropylsulfanyl)purine-2,6-dione

Systemtic Name: 3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxidanylpropylsulfanyl)purine-2,6-dione Openeye Name: 8-(3-hydroxypropylsulfanyl)-3-methyl-7-(2-methylallyl)purine-2,6-dione CAS Name: 8-(3-hydroxypropylthio)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione IUPAC Name: 8-(3-hydroxypropylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione Traditional Name: 8-(3-hydroxypropylthio)-3-methyl-7-(2-methylallyl)xanthine Formula: C13H18N4O3S MolecularWeight: 310.37202

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CN1C2=C(N=C1SCCCO)N(C(=O)NC2=O)C

Isomeric SMILES

CC(=C)CN1C2=C(N=C1SCCCO)N(C(=O)NC2=O)C

InChI

InChI=1S/C13H18N4O3S/c1-8(2)7-17-9-10(14-13(17)21-6-4-5-18)16(3)12(20)15-11(9)19/h18H,1,4-7H2,2-3H3,(H,15,19,20)