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

C20H16N6O2S — CID 1097215

IUPAC8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C20H16N6O2S/c1-25-16-15(17(27)24-19(25)28)26(11-12-7-3-2-4-8-12)20(23-16)29-18-21-13-9-5-6-10-14(13)22-18/h2-10H,11H2,1H3,(H,21,22)(H,24,27,28)
InChIKeyLGGOMPYVCZGKII-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.50
Rot. Bonds4

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

8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione (PubChem CID 1097215) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione
PubChem CID1097215
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C20H16N6O2S/c1-25-16-15(17(27)24-19(25)28)26(11-12-7-3-2-4-8-12)20(23-16)29-18-21-13-9-5-6-10-14(13)22-18/h2-10H,11H2,1H3,(H,21,22)(H,24,27,28)
InChIKeyLGGOMPYVCZGKII-UHFFFAOYSA-N
XLogP2.50
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.50
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-methylpurine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione (CID 1097215) is 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione?
The InChIKey is LGGOMPYVCZGKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-25-16-15(17(27)24-19(25)28)26(11-12-7-3-2-4-8-12)20(23-16)29-18-21-13-9-5-6-10-14(13)22-18/h2-10H,11H2,1H3,(H,21,22)(H,24,27,28).
What are the key properties of 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione?
8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione has a molecular weight of 404.46 g/mol, XLogP of 2.50, 4 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-methylpurine-2,6-dione is sourced from PubChem (CID 1097215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).