7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione

C16H15BrN6O2S — CID 3120030

IUPAC7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H15BrN6O2S/c1-22-12-11(13(24)21-16(22)25)23(14(17)20-12)7-4-8-26-15-18-9-5-2-3-6-10(9)19-15/h2-3,5-6H,4,7-8H2,1H3,(H,18,19)(H,21,24,25)
InChIKeyQYNQJCNSQMNTAR-UHFFFAOYSA-N
MW435.31 g/mol
LogP2.24
Rot. Bonds5

About 7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione

7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione (PubChem CID 3120030) has the molecular formula C16H15BrN6O2S and a molecular weight of 435.31 g/mol. Its IUPAC name is 7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
PubChem CID3120030
Molecular FormulaC16H15BrN6O2S
Molecular Weight435.31 g/mol
Exact Mass434.02
IUPAC Name7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H15BrN6O2S/c1-22-12-11(13(24)21-16(22)25)23(14(17)20-12)7-4-8-26-15-18-9-5-2-3-6-10(9)19-15/h2-3,5-6H,4,7-8H2,1H3,(H,18,19)(H,21,24,25)
InChIKeyQYNQJCNSQMNTAR-UHFFFAOYSA-N
XLogP2.24
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
CID 4892268
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
CID 1409614
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3876209
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
CID 82018448
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(1,3-oxazol-5-ylmethyl)purine-2,6-dione
CID 122506010
7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione
CID 40791731
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione?
The IUPAC name of 7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione (CID 3120030) is 7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione?
The InChIKey is QYNQJCNSQMNTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O2S/c1-22-12-11(13(24)21-16(22)25)23(14(17)20-12)7-4-8-26-15-18-9-5-2-3-6-10(9)19-15/h2-3,5-6H,4,7-8H2,1H3,(H,18,19)(H,21,24,25).
What are the key properties of 7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione?
7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione has a molecular weight of 435.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione is sourced from PubChem (CID 3120030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).