3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-pyrrolidin-1-yl-purine-2,6-dione

Systemtic Name: 3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-pyrrolidin-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-pyrrolidin-1-yl-purine-2,6-dione CAS Name: 3-methyl-7-[3-[(4-methyl-2-pyrimidinyl)thio]propyl]-8-(1-pyrrolidinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione Traditional Name: 3-methyl-7-[3-[(4-methylpyrimidin-2-yl)thio]propyl]-8-pyrrolidino-xanthine Formula: C18H23N7O2S MolecularWeight: 401.48592

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCCN2C3=C(N=C2N4CCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCCN2C3=C(N=C2N4CCCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C18H23N7O2S/c1-12-6-7-19-16(20-12)28-11-5-10-25-13-14(23(2)18(27)22-15(13)26)21-17(25)24-8-3-4-9-24/h6-7H,3-5,8-11H2,1-2H3,(H,22,26,27)