8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione

C11H15BrN4O2 — CID 59299572

IUPAC8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(C)c(=O)c2[nH]c(Br)nc21
InChIInChI=1S/C11H15BrN4O2/c1-3-4-5-6-16-8-7(13-10(12)14-8)9(17)15(2)11(16)18/h3-6H2,1-2H3,(H,13,14)
InChIKeyXYCJASBWORWJRB-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.38
Rot. Bonds4

About 8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione

8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione (PubChem CID 59299572) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione
PubChem CID59299572
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(C)c(=O)c2[nH]c(Br)nc21
InChIInChI=1S/C11H15BrN4O2/c1-3-4-5-6-16-8-7(13-10(12)14-8)9(17)15(2)11(16)18/h3-6H2,1-2H3,(H,13,14)
InChIKeyXYCJASBWORWJRB-UHFFFAOYSA-N
XLogP1.38
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Theophylline
CID 2153
1-Methylxanthine
CID 80220
Enprofylline
CID 1676
3-Isobutyl-1-methylxanthine
CID 3758
Pentifylline
CID 70569
3-Methylxanthine
CID 70639
Dpcpx
CID 1329
8-Chlorotheophylline
CID 10661
Bromotheophylline
CID 11808
8-Aminotheophylline
CID 95034
8-Cyclopentyltheophylline
CID 1917
Cipamfylline
CID 71356

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione?
The IUPAC name of 8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione (CID 59299572) is 8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)n(C)c(=O)c2[nH]c(Br)nc21.
What is the InChIKey of 8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione?
The InChIKey is XYCJASBWORWJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-3-4-5-6-16-8-7(13-10(12)14-8)9(17)15(2)11(16)18/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione?
8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione has a molecular weight of 315.17 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-methyl-3-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 59299572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).