8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]purine-2,6-dione

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazinyl]-3-methyl-7-[2-methyl-3-[(4-methyl-2-pyrimidinyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazino]-3-methyl-7-[2-methyl-3-[(4-methylpyrimidin-2-yl)thio]propyl]xanthine Formula: C21H30N8O3S MolecularWeight: 474.5797

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCN(CC4)CCO)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCN(CC4)CCO)N(C(=O)NC3=O)C

InChI

InChI=1S/C21H30N8O3S/c1-14(13-33-19-22-5-4-15(2)23-19)12-29-16-17(26(3)21(32)25-18(16)31)24-20(29)28-8-6-27(7-9-28)10-11-30/h4-5,14,30H,6-13H2,1-3H3,(H,25,31,32)