8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione

C22H20N6O2S — CID 134262375

IUPAC8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C22H20N6O2S/c1-2-12-27-18-17(19(29)26-21(27)30)28(13-14-8-4-3-5-9-14)22(25-18)31-20-23-15-10-6-7-11-16(15)24-20/h3-11H,2,12-13H2,1H3,(H,23,24)(H,26,29,30)
InChIKeyCNVVLEOEWMATCW-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.37
Rot. Bonds6

About 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione

8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione (PubChem CID 134262375) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione
PubChem CID134262375
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C22H20N6O2S/c1-2-12-27-18-17(19(29)26-21(27)30)28(13-14-8-4-3-5-9-14)22(25-18)31-20-23-15-10-6-7-11-16(15)24-20/h3-11H,2,12-13H2,1H3,(H,23,24)(H,26,29,30)
InChIKeyCNVVLEOEWMATCW-UHFFFAOYSA-N
XLogP3.37
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione (CID 134262375) is 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione?
The InChIKey is CNVVLEOEWMATCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-2-12-27-18-17(19(29)26-21(27)30)28(13-14-8-4-3-5-9-14)22(25-18)31-20-23-15-10-6-7-11-16(15)24-20/h3-11H,2,12-13H2,1H3,(H,23,24)(H,26,29,30).
What are the key properties of 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione?
8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione has a molecular weight of 432.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 134262375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).