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

Systemtic Name: 3-butyl-7-methyl-8-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 8-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methyl-purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 8-[[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]-3-butyl-7-methyl-xanthine Formula: C21H24N8O2S MolecularWeight: 452.53266

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3CC=C)C4=CC=NC=C4)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3CC=C)C4=CC=NC=C4)C

InChI

InChI=1S/C21H24N8O2S/c1-4-6-12-28-18-16(19(30)24-20(28)31)27(3)15(23-18)13-32-21-26-25-17(29(21)11-5-2)14-7-9-22-10-8-14/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,24,30,31)