1-[3-[4-azanyl-5-(4-chlorophenyl)-6-ethyl-pyrimidin-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-[4-azanyl-5-(4-chlorophenyl)-6-ethyl-pyrimidin-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[4-amino-5-(4-chlorophenyl)-6-ethyl-pyrimidin-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[[4-amino-5-(4-chlorophenyl)-6-ethyl-2-pyrimidinyl]thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[[4-amino-5-(4-chlorophenyl)-6-ethyl-pyrimidin-2-yl]thio]propyl]-3,7-dimethyl-xanthine Formula: C22H24ClN7O2S MolecularWeight: 485.98966

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=NC(=N1)SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C)N)C4=CC=C(C=C4)Cl

Isomeric SMILES

CCC1=C(C(=NC(=N1)SCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C)N)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H24ClN7O2S/c1-4-15-16(13-6-8-14(23)9-7-13)18(24)27-21(26-15)33-11-5-10-30-20(31)17-19(25-12-28(17)2)29(3)22(30)32/h6-9,12H,4-5,10-11H2,1-3H3,(H2,24,26,27)