8-bromo-3-methyl-7-propylpurine-2,6-dione

C9H11BrN4O2 — CID 747357

IUPAC8-bromo-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C9H11BrN4O2/c1-3-4-14-5-6(11-8(14)10)13(2)9(16)12-7(5)15/h3-4H2,1-2H3,(H,12,15,16)
InChIKeyVGFFHBADFGHZQK-UHFFFAOYSA-N
MW287.12 g/mol
LogP0.60
Rot. Bonds2

About 8-bromo-3-methyl-7-propylpurine-2,6-dione

8-bromo-3-methyl-7-propylpurine-2,6-dione (PubChem CID 747357) has the molecular formula C9H11BrN4O2 and a molecular weight of 287.12 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-propylpurine-2,6-dione
PubChem CID747357
Molecular FormulaC9H11BrN4O2
Molecular Weight287.12 g/mol
Exact Mass286.01
IUPAC Name8-bromo-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C9H11BrN4O2/c1-3-4-14-5-6(11-8(14)10)13(2)9(16)12-7(5)15/h3-4H2,1-2H3,(H,12,15,16)
InChIKeyVGFFHBADFGHZQK-UHFFFAOYSA-N
XLogP0.60
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
CID 3093805
8-bromo-3,7-diethylpurine-2,6-dione
CID 82464024
2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate
CID 1396558
3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol
CID 131665530
8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione
CID 3103840
azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid
CID 126957435

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-propylpurine-2,6-dione (CID 747357) is 8-bromo-3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-propylpurine-2,6-dione is CCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-bromo-3-methyl-7-propylpurine-2,6-dione?
The InChIKey is VGFFHBADFGHZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O2/c1-3-4-14-5-6(11-8(14)10)13(2)9(16)12-7(5)15/h3-4H2,1-2H3,(H,12,15,16).
What are the key properties of 8-bromo-3-methyl-7-propylpurine-2,6-dione?
8-bromo-3-methyl-7-propylpurine-2,6-dione has a molecular weight of 287.12 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 747357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).