1,8-dimethylpurine-2,6-dione;hydrochloride

C7H7ClN4O2 — CID 139636572

IUPAC1,8-dimethylpurine-2,6-dione;hydrochloride
SMILESCC1=NC2=NC(=O)N(C)C(=O)C2=N1.Cl
InChIInChI=1S/C7H6N4O2.ClH/c1-3-8-4-5(9-3)10-7(13)11(2)6(4)12;/h1-2H3;1H
InChIKeyAGDDKULUXLLUOL-UHFFFAOYSA-N
MW214.61 g/mol
LogP0.27
Rot. Bonds

About 1,8-dimethylpurine-2,6-dione;hydrochloride

1,8-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 139636572) has the molecular formula C7H7ClN4O2 and a molecular weight of 214.61 g/mol. Its IUPAC name is 1,8-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1,8-dimethylpurine-2,6-dione;hydrochloride
PubChem CID139636572
Molecular FormulaC7H7ClN4O2
Molecular Weight214.61 g/mol
Exact Mass214.03
IUPAC Name1,8-dimethylpurine-2,6-dione;hydrochloride
SMILESCC1=NC2=NC(=O)N(C)C(=O)C2=N1.Cl
InChIInChI=1S/C7H6N4O2.ClH/c1-3-8-4-5(9-3)10-7(13)11(2)6(4)12;/h1-2H3;1H
InChIKeyAGDDKULUXLLUOL-UHFFFAOYSA-N
XLogP0.27
TPSA74.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethyl-1h-purine-2,6-dione
CID 18755286
1,3-Dimethylpurine-2,6,8-trione
CID 14754220
Dimethyldichlorhypoxanthin
CID 129637963
Trimethylhypoxanthin
CID 129646145
1-Methylpurine-2,6-dione
CID 9942236
1,8-Dipropylpurine-2,6-dione
CID 18936627
9-Methylpurine-2,6,8-trione
CID 53249617
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348
1-Propylpurine-2,6-dione
CID 70421029
1-Ethylpurine-2,6-dione
CID 73200787
1,8-Dipropylpurine-2,6-dione;hydrochloride
CID 145732778

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 1,8-dimethylpurine-2,6-dione;hydrochloride (CID 139636572) is 1,8-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 1,8-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 1,8-dimethylpurine-2,6-dione;hydrochloride is CC1=NC2=NC(=O)N(C)C(=O)C2=N1.Cl.
What is the InChIKey of 1,8-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is AGDDKULUXLLUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2.ClH/c1-3-8-4-5(9-3)10-7(13)11(2)6(4)12;/h1-2H3;1H.
What are the key properties of 1,8-dimethylpurine-2,6-dione;hydrochloride?
1,8-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 214.61 g/mol, XLogP of 0.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 139636572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).