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

C21H18N6O2S — CID 134262488

IUPAC8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethylpurine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C21H18N6O2S/c1-2-26-17-16(18(28)25-20(26)29)27(12-13-8-4-3-5-9-13)21(24-17)30-19-22-14-10-6-7-11-15(14)23-19/h3-11H,2,12H2,1H3,(H,22,23)(H,25,28,29)
InChIKeyJSUKDSWMYLASNP-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.98
Rot. Bonds5

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

8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethylpurine-2,6-dione (PubChem CID 134262488) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethylpurine-2,6-dione
PubChem CID134262488
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethylpurine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C21H18N6O2S/c1-2-26-17-16(18(28)25-20(26)29)27(12-13-8-4-3-5-9-13)21(24-17)30-19-22-14-10-6-7-11-15(14)23-19/h3-11H,2,12H2,1H3,(H,22,23)(H,25,28,29)
InChIKeyJSUKDSWMYLASNP-UHFFFAOYSA-N
XLogP2.98
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.98
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-ethylpurine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethylpurine-2,6-dione (CID 134262488) is 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethylpurine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethylpurine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethylpurine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethylpurine-2,6-dione?
The InChIKey is JSUKDSWMYLASNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-2-26-17-16(18(28)25-20(26)29)27(12-13-8-4-3-5-9-13)21(24-17)30-19-22-14-10-6-7-11-15(14)23-19/h3-11H,2,12H2,1H3,(H,22,23)(H,25,28,29).
What are the key properties of 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethylpurine-2,6-dione?
8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethylpurine-2,6-dione has a molecular weight of 418.48 g/mol, XLogP of 2.98, 5 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-ethylpurine-2,6-dione is sourced from PubChem (CID 134262488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).