3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione

C11H15BrN4O2 — CID 70496631

IUPAC3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione
SMILESCC(C)CC1N=c2c(=O)[nH]c(=O)n(CCBr)c2=N1
InChIInChI=1S/C11H15BrN4O2/c1-6(2)5-7-13-8-9(14-7)16(4-3-12)11(18)15-10(8)17/h6-7H,3-5H2,1-2H3,(H,15,17,18)
InChIKeyGNGUXXUGNSOUOL-UHFFFAOYSA-N
MW315.17 g/mol
LogP-0.44
Rot. Bonds4

About 3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione

3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione (PubChem CID 70496631) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione.

Molecular Properties

Compound Name3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione
PubChem CID70496631
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione
SMILESCC(C)CC1N=c2c(=O)[nH]c(=O)n(CCBr)c2=N1
InChIInChI=1S/C11H15BrN4O2/c1-6(2)5-7-13-8-9(14-7)16(4-3-12)11(18)15-10(8)17/h6-7H,3-5H2,1-2H3,(H,15,17,18)
InChIKeyGNGUXXUGNSOUOL-UHFFFAOYSA-N
XLogP-0.44
TPSA79.58 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 ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione?
The IUPAC name of 3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione (CID 70496631) is 3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione.
What is the SMILES notation for 3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione?
The canonical SMILES for 3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione is CC(C)CC1N=c2c(=O)[nH]c(=O)n(CCBr)c2=N1.
What is the InChIKey of 3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione?
The InChIKey is GNGUXXUGNSOUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-6(2)5-7-13-8-9(14-7)16(4-3-12)11(18)15-10(8)17/h6-7H,3-5H2,1-2H3,(H,15,17,18).
What are the key properties of 3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione?
3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione has a molecular weight of 315.17 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-8-(2-methylpropyl)-8H-purine-2,6-dione is sourced from PubChem (CID 70496631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).