8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione

C8H9N4O3+ — CID 78169899

IUPAC8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(CO)=NC2=[N+](C)C1=O
InChIInChI=1S/C8H9N4O3/c1-11-6-5(9-4(3-13)10-6)7(14)12(2)8(11)15/h13H,3H2,1-2H3/q+1
InChIKeyNKWKPRCLFJUVCZ-UHFFFAOYSA-N
MW209.18 g/mol
LogP-1.54
Rot. Bonds1

About 8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione

8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 78169899) has the molecular formula C8H9N4O3+ and a molecular weight of 209.18 g/mol. Its IUPAC name is 8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID78169899
Molecular FormulaC8H9N4O3+
Molecular Weight209.18 g/mol
Exact Mass209.07
IUPAC Name8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(CO)=NC2=[N+](C)C1=O
InChIInChI=1S/C8H9N4O3/c1-11-6-5(9-4(3-13)10-6)7(14)12(2)8(11)15/h13H,3H2,1-2H3/q+1
InChIKeyNKWKPRCLFJUVCZ-UHFFFAOYSA-N
XLogP-1.54
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(Methoxymethyl)-1-methyl-3-(2-methylpropyl)purin-3-ium-2,6-dione
CID 44483248
8-[[4-(2-Hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione
CID 74562620
1,3,8-Trimethylpurin-3-ium-2,6-dione
CID 76844968
Butaphyllamine; Buthoid
CID 78168849
8-(1-Hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione
CID 78175556
N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)-2-hydroxyacetamide
CID 78222666
8-(2-Hydroxyethylimino)-1,3-dimethylpurine-2,6-dione
CID 156595417

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione (CID 78169899) is 8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione is CN1C(=O)C2=NC(CO)=NC2=[N+](C)C1=O.
What is the InChIKey of 8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is NKWKPRCLFJUVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N4O3/c1-11-6-5(9-4(3-13)10-6)7(14)12(2)8(11)15/h13H,3H2,1-2H3/q+1.
What are the key properties of 8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione?
8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 209.18 g/mol, XLogP of -1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 78169899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).