8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione

C21H25N7O2S — CID 664208

IUPAC8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N7O2S/c1-26-17-16(18(29)25-21(26)30)28(20(24-17)27-10-6-2-3-7-11-27)12-13-31-19-22-14-8-4-5-9-15(14)23-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,22,23)(H,25,29,30)
InChIKeyTZOSCPWGDWYKBG-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.47
Rot. Bonds5

About 8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione

8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione (PubChem CID 664208) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione
PubChem CID664208
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC Name8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N7O2S/c1-26-17-16(18(29)25-21(26)30)28(20(24-17)27-10-6-2-3-7-11-27)12-13-31-19-22-14-8-4-5-9-15(14)23-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,22,23)(H,25,29,30)
InChIKeyTZOSCPWGDWYKBG-UHFFFAOYSA-N
XLogP2.47
TPSA104.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione (CID 664208) is 8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione?
The InChIKey is TZOSCPWGDWYKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-26-17-16(18(29)25-21(26)30)28(20(24-17)27-10-6-2-3-7-11-27)12-13-31-19-22-14-8-4-5-9-15(14)23-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,22,23)(H,25,29,30).
What are the key properties of 8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione?
8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione has a molecular weight of 439.55 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 664208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).