8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione

C10H13BrN4O2 — CID 70148556

IUPAC8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2nc(Br)n(C)c21
InChIInChI=1S/C10H13BrN4O2/c1-5(2)4-15-8-6(7(16)13-10(15)17)12-9(11)14(8)3/h5H,4H2,1-3H3,(H,13,16,17)
InChIKeyLWVJTGWZCNYVEL-UHFFFAOYSA-N
MW301.14 g/mol
LogP0.84
Rot. Bonds2

About 8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione

8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 70148556) has the molecular formula C10H13BrN4O2 and a molecular weight of 301.14 g/mol. Its IUPAC name is 8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione
PubChem CID70148556
Molecular FormulaC10H13BrN4O2
Molecular Weight301.14 g/mol
Exact Mass300.02
IUPAC Name8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2nc(Br)n(C)c21
InChIInChI=1S/C10H13BrN4O2/c1-5(2)4-15-8-6(7(16)13-10(15)17)12-9(11)14(8)3/h5H,4H2,1-3H3,(H,13,16,17)
InChIKeyLWVJTGWZCNYVEL-UHFFFAOYSA-N
XLogP0.84
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione (CID 70148556) is 8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(=O)[nH]c(=O)c2nc(Br)n(C)c21.
What is the InChIKey of 8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is LWVJTGWZCNYVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O2/c1-5(2)4-15-8-6(7(16)13-10(15)17)12-9(11)14(8)3/h5H,4H2,1-3H3,(H,13,16,17).
What are the key properties of 8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione?
8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 301.14 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 70148556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).