1,3-dimethylpurin-3-ium-2,6-dione;hydrate

C7H9N4O3+ — CID 71650720

IUPAC1,3-dimethylpurin-3-ium-2,6-dione;hydrate
SMILESCN1C(=O)C2=NC=NC2=[N+](C)C1=O.O
InChIInChI=1S/C7H7N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3;1H2/q+1;
InChIKeyHGMVHMRIZZKDFW-UHFFFAOYSA-N
MW197.17 g/mol
LogP-1.72
Rot. Bonds

About 1,3-dimethylpurin-3-ium-2,6-dione;hydrate

1,3-dimethylpurin-3-ium-2,6-dione;hydrate (PubChem CID 71650720) has the molecular formula C7H9N4O3+ and a molecular weight of 197.17 g/mol. Its IUPAC name is 1,3-dimethylpurin-3-ium-2,6-dione;hydrate.

Molecular Properties

Compound Name1,3-dimethylpurin-3-ium-2,6-dione;hydrate
PubChem CID71650720
Molecular FormulaC7H9N4O3+
Molecular Weight197.17 g/mol
Exact Mass197.07
IUPAC Name1,3-dimethylpurin-3-ium-2,6-dione;hydrate
SMILESCN1C(=O)C2=NC=NC2=[N+](C)C1=O.O
InChIInChI=1S/C7H7N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3;1H2/q+1;
InChIKeyHGMVHMRIZZKDFW-UHFFFAOYSA-N
XLogP-1.72
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 5-1.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethyl-1h-purine-2,6-dione
CID 18755286
1.3.4-Trimethylxanthin
CID 89710147
1,3-Dimethylpurine-2,6,8-trione
CID 14754220
Trimethylhypoxanthin
CID 129646145
1,3-dimethyl-4H-purine-2,6-dione
CID 8525
1-Methylpurine-2,6-dione
CID 9942236
9-Methylpurine-2,6,8-trione
CID 53249617
1-Propylpurine-2,6-dione
CID 70421029
1-Ethylpurine-2,6-dione
CID 73200787
1,8-Dimethylpurine-2,6-dione;hydrochloride
CID 139636572
4-Amino-1,3-dimethylpurine-2,6-dione
CID 162518008

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpurin-3-ium-2,6-dione;hydrate?
The IUPAC name of 1,3-dimethylpurin-3-ium-2,6-dione;hydrate (CID 71650720) is 1,3-dimethylpurin-3-ium-2,6-dione;hydrate.
What is the SMILES notation for 1,3-dimethylpurin-3-ium-2,6-dione;hydrate?
The canonical SMILES for 1,3-dimethylpurin-3-ium-2,6-dione;hydrate is CN1C(=O)C2=NC=NC2=[N+](C)C1=O.O.
What is the InChIKey of 1,3-dimethylpurin-3-ium-2,6-dione;hydrate?
The InChIKey is HGMVHMRIZZKDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3;1H2/q+1;.
What are the key properties of 1,3-dimethylpurin-3-ium-2,6-dione;hydrate?
1,3-dimethylpurin-3-ium-2,6-dione;hydrate has a molecular weight of 197.17 g/mol, XLogP of -1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpurin-3-ium-2,6-dione;hydrate is sourced from PubChem (CID 71650720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).