8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione

C11H15BrN4O2S — CID 4296096

IUPAC8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(SCCBr)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H15BrN4O2S/c1-3-5-16-7-8(13-11(16)19-6-4-12)15(2)10(18)14-9(7)17/h3-6H2,1-2H3,(H,14,17,18)
InChIKeyVIXVJBPLVXRQKZ-UHFFFAOYSA-N
MW347.24 g/mol
LogP1.32
Rot. Bonds5

About 8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione

8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione (PubChem CID 4296096) has the molecular formula C11H15BrN4O2S and a molecular weight of 347.24 g/mol. Its IUPAC name is 8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
PubChem CID4296096
Molecular FormulaC11H15BrN4O2S
Molecular Weight347.24 g/mol
Exact Mass346.01
IUPAC Name8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(SCCBr)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H15BrN4O2S/c1-3-5-16-7-8(13-11(16)19-6-4-12)15(2)10(18)14-9(7)17/h3-6H2,1-2H3,(H,14,17,18)
InChIKeyVIXVJBPLVXRQKZ-UHFFFAOYSA-N
XLogP1.32
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
CID 3109673
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
CID 630967
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3151060
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357

Frequently Asked Questions

What is the IUPAC name of 8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione (CID 4296096) is 8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione is CCCn1c(SCCBr)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione?
The InChIKey is VIXVJBPLVXRQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2S/c1-3-5-16-7-8(13-11(16)19-6-4-12)15(2)10(18)14-9(7)17/h3-6H2,1-2H3,(H,14,17,18).
What are the key properties of 8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione?
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione has a molecular weight of 347.24 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 4296096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).