7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

C20H27N7O2S — CID 41426611

About 7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 41426611) has the molecular formula C20H27N7O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
• PubChem CID: 41426611
• Molecular Formula: C20H27N7O2S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.19
• IUPAC Name: 7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
• SMILES: Cc1cc(C)nc(SC[C@@H](C)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1
• InChI: InChI=1S/C20H27N7O2S/c1-12(11-30-18-21-13(2)9-14(3)22-18)10-27-15-16(25(4)20(29)24-17(15)28)23-19(27)26-7-5-6-8-26/h9,12H,5-8,10-11H2,1-4H3,(H,24,28,29)/t12-/m0/s1
• InChIKey: LHYXWDHUKXRSKP-LBPRGKRZSA-N
• XLogP: 1.86
• TPSA: 101.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?

The IUPAC name of 7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 41426611) is 7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.

What is the SMILES notation for 7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?

The canonical SMILES for 7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is Cc1cc(C)nc(SC[C@@H](C)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1.

What is the InChIKey of 7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?

The InChIKey is LHYXWDHUKXRSKP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H27N7O2S/c1-12(11-30-18-21-13(2)9-14(3)22-18)10-27-15-16(25(4)20(29)24-17(15)28)23-19(27)26-7-5-6-8-26/h9,12H,5-8,10-11H2,1-4H3,(H,24,28,29)/t12-/m0/s1.

What are the key properties of 7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?

7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 429.55 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 41426611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).