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

C7H7BrN4O2 — CID 11808

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IUPAC8-bromo-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(Br)nc2n(C)c1=O
InChIInChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKeySKTFQHRVFFOHTQ-UHFFFAOYSA-N
MW259.06 g/mol
LogP-0.28
Rot. Bonds

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

8-bromo-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 11808) has the molecular formula C7H7BrN4O2 and a molecular weight of 259.06 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID11808
Molecular FormulaC7H7BrN4O2
Molecular Weight259.06 g/mol
Exact Mass257.98
IUPAC Name8-bromo-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(Br)nc2n(C)c1=O
InChIInChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKeySKTFQHRVFFOHTQ-UHFFFAOYSA-N
XLogP-0.28
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-Methylxanthine
CID 80220
Enprofylline
CID 1676
3-Methylxanthine
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3-Isobutyl-1-methylxanthine
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8-Chlorotheophylline
CID 10661
Pamabrom
CID 11806

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-7H-purine-2,6-dione (CID 11808) is 8-bromo-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O.
What is the InChIKey of 8-bromo-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is SKTFQHRVFFOHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10).
What are the key properties of 8-bromo-1,3-dimethyl-7H-purine-2,6-dione?
8-bromo-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 259.06 g/mol, XLogP of -0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 11808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).