3,7-dimethyl-1-[3-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylpropyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylpropyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylpropyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(1-phenyl-4-pyrazolo[3,4-d]pyrimidinyl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)thio]propyl]xanthine Formula: C21H20N8O2S MolecularWeight: 448.5009

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NC=NC4=C3C=NN4C5=CC=CC=C5

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCSC3=NC=NC4=C3C=NN4C5=CC=CC=C5

InChI

InChI=1S/C21H20N8O2S/c1-26-13-24-18-16(26)20(30)28(21(31)27(18)2)9-6-10-32-19-15-11-25-29(17(15)22-12-23-19)14-7-4-3-5-8-14/h3-5,7-8,11-13H,6,9-10H2,1-2H3