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

C8H11ClN4O2 — CID 22181

IUPAC1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride
SMILESCn1c2c(c(=O)n(C)c1=O)[NH+](C)C=N2.[Cl-]
InChIInChI=1S/C8H10N4O2.ClH/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H
InChIKeyVDHPYBVMFNLZQG-UHFFFAOYSA-N
MW230.66 g/mol
LogP-5.09
Rot. Bonds

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

1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride (PubChem CID 22181) has the molecular formula C8H11ClN4O2 and a molecular weight of 230.66 g/mol. Its IUPAC name is 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride.

Molecular Properties

Compound Name1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride
PubChem CID22181
Molecular FormulaC8H11ClN4O2
Molecular Weight230.66 g/mol
Exact Mass230.06
IUPAC Name1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride
SMILESCn1c2c(c(=O)n(C)c1=O)[NH+](C)C=N2.[Cl-]
InChIInChI=1S/C8H10N4O2.ClH/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H
InChIKeyVDHPYBVMFNLZQG-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 ≤ 500230.66
LogP ≤ 5-5.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,8-Dihydroxypurine
CID 135414099
Methylliberine
CID 15872156
Liberine
CID 46926249
8-Hydroxy-7-methylguanine
CID 135464078
Caffeine bromide
CID 21966
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-Amino-7,9-dimethyl-3,8-dihydropurin-6-one
CID 135687059

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride?
The IUPAC name of 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride (CID 22181) is 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride.
What is the SMILES notation for 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride?
The canonical SMILES for 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride is Cn1c2c(c(=O)n(C)c1=O)[NH+](C)C=N2.[Cl-].
What is the InChIKey of 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride?
The InChIKey is VDHPYBVMFNLZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.ClH/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 chloride?
1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride has a molecular weight of 230.66 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 chloride is sourced from PubChem (CID 22181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).