3-butyl-8-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(6-ethyl-4-thieno[2,3-d]pyrimidinyl)thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(6-ethylthieno[2,3-d]pyrimidin-4-yl)thio]methyl]-7-propyl-xanthine Formula: C21H26N6O2S2 MolecularWeight: 458.60014

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=NC4=C3C=C(S4)CC)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=NC4=C3C=C(S4)CC)CCC

InChI

InChI=1S/C21H26N6O2S2/c1-4-7-9-27-17-16(18(28)25-21(27)29)26(8-5-2)15(24-17)11-30-19-14-10-13(6-3)31-20(14)23-12-22-19/h10,12H,4-9,11H2,1-3H3,(H,25,28,29)