1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide

C8H11BrN4O2 — CID 21966

IUPAC1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide
SMILESCn1c2c(c(=O)n(C)c1=O)[NH+](C)C=N2.[Br-]
InChIInChI=1S/C8H10N4O2.BrH/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H
InChIKeyXXSSHQCOBPQFOL-UHFFFAOYSA-N
MW275.11 g/mol
LogP-5.09
Rot. Bonds

About 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide

1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide (PubChem CID 21966) has the molecular formula C8H11BrN4O2 and a molecular weight of 275.11 g/mol. Its IUPAC name is 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide.

Molecular Properties

Compound Name1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide
PubChem CID21966
Molecular FormulaC8H11BrN4O2
Molecular Weight275.11 g/mol
Exact Mass274.01
IUPAC Name1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide
SMILESCn1c2c(c(=O)n(C)c1=O)[NH+](C)C=N2.[Br-]
InChIInChI=1S/C8H10N4O2.BrH/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H
InChIKeyXXSSHQCOBPQFOL-UHFFFAOYSA-N
XLogP-5.09
TPSA60.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 5-5.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,8-Dihydroxypurine
CID 135414099
8-Hydroxy-7-methylguanine
CID 135464078
Methylliberine
CID 15872156
Liberine
CID 46926249
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride
CID 22181
Caffeine, monohydriodide
CID 28309
2-amino-7-methyl-8,9-dihydro-1H-purin-6-one
CID 135499688
9-(3-Oxobutyl)-1,7-dihydropurine-6,8-dione
CID 135899066
N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)formamide
CID 333439
3,7,9-Trimethylpurine-6,8-dione
CID 163041436
7,9-Dimethyl-2-(methylamino)-1,8-dihydropurin-6-one
CID 163105540
2-(Dimethylamino)-7,9-dimethyl-1,8-dihydropurin-6-one
CID 163106187

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide?
The IUPAC name of 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide (CID 21966) is 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide.
What is the SMILES notation for 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide?
The canonical SMILES for 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide is Cn1c2c(c(=O)n(C)c1=O)[NH+](C)C=N2.[Br-].
What is the InChIKey of 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide?
The InChIKey is XXSSHQCOBPQFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.BrH/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H.
What are the key properties of 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide?
1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide has a molecular weight of 275.11 g/mol, XLogP of -5.09, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione bromide is sourced from PubChem (CID 21966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).