8-chloro-1,3-dimethylpurin-3-ium-2,6-dione

C7H6ClN4O2+ — CID 45006085

IUPAC8-chloro-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(Cl)=NC2=[N+](C)C1=O
InChIInChI=1S/C7H6ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3/q+1
InChIKeyYBPQGOTUXCDDEA-UHFFFAOYSA-N
MW213.60 g/mol
LogP-0.33
Rot. Bonds

About 8-chloro-1,3-dimethylpurin-3-ium-2,6-dione

8-chloro-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 45006085) has the molecular formula C7H6ClN4O2+ and a molecular weight of 213.60 g/mol. Its IUPAC name is 8-chloro-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID45006085
Molecular FormulaC7H6ClN4O2+
Molecular Weight213.60 g/mol
Exact Mass213.02
IUPAC Name8-chloro-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(Cl)=NC2=[N+](C)C1=O
InChIInChI=1S/C7H6ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3/q+1
InChIKeyYBPQGOTUXCDDEA-UHFFFAOYSA-N
XLogP-0.33
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.60
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethylpurin-3-ium-2,6-dione (CID 45006085) is 8-chloro-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethylpurin-3-ium-2,6-dione is CN1C(=O)C2=NC(Cl)=NC2=[N+](C)C1=O.
What is the InChIKey of 8-chloro-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is YBPQGOTUXCDDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3/q+1.
What are the key properties of 8-chloro-1,3-dimethylpurin-3-ium-2,6-dione?
8-chloro-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 213.60 g/mol, XLogP of -0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 45006085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).