8-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-butyl-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-butyl-3-(phenylmethyl)purine-2,6-dione Openeye Name: 8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-benzyl-7-butyl-purine-2,6-dione CAS Name: 8-[[(5-amino-1,3,4-thiadiazol-2-yl)thio]methyl]-7-butyl-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-benzyl-7-butylpurine-2,6-dione Traditional Name: 8-[[(5-amino-1,3,4-thiadiazol-2-yl)thio]methyl]-3-benzyl-7-butyl-xanthine Formula: C19H21N7O2S2 MolecularWeight: 443.54574

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(S4)N

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(S4)N

InChI

InChI=1S/C19H21N7O2S2/c1-2-3-9-25-13(11-29-19-24-23-17(20)30-19)21-15-14(25)16(27)22-18(28)26(15)10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H2,20,23)(H,22,27,28)