1,3,7-trimethyl-5H-purin-7-ium-2,6-dione

C8H11N4O2+ — CID 71304169

IUPAC1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C8H11N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-5H,1-3H3/q+1
InChIKeyGOJJWZXPKDRTAJ-UHFFFAOYSA-N
MW195.20 g/mol
LogP-1.04
Rot. Bonds

About 1,3,7-trimethyl-5H-purin-7-ium-2,6-dione

1,3,7-trimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 71304169) has the molecular formula C8H11N4O2+ and a molecular weight of 195.20 g/mol. Its IUPAC name is 1,3,7-trimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
PubChem CID71304169
Molecular FormulaC8H11N4O2+
Molecular Weight195.20 g/mol
Exact Mass195.09
IUPAC Name1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C8H11N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-5H,1-3H3/q+1
InChIKeyGOJJWZXPKDRTAJ-UHFFFAOYSA-N
XLogP-1.04
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3,7-trimethyl-5H-purin-7-ium-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-5H-purin-7-ium-2,6-dione (CID 71304169) is 1,3,7-trimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of 1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is GOJJWZXPKDRTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-5H,1-3H3/q+1.
What are the key properties of 1,3,7-trimethyl-5H-purin-7-ium-2,6-dione?
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 195.20 g/mol, XLogP of -1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 71304169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).