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

C9H11N4O3+ — CID 78175556

IUPAC8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCC(O)C1=NC2=[N+](C)C(=O)N(C)C(=O)C2=N1
InChIInChI=1S/C9H11N4O3/c1-4(14)6-10-5-7(11-6)12(2)9(16)13(3)8(5)15/h4,14H,1-3H3/q+1
InChIKeyXBJSSTLROJVSOT-UHFFFAOYSA-N
MW223.21 g/mol
LogP-1.15
Rot. Bonds1

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

8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 78175556) has the molecular formula C9H11N4O3+ and a molecular weight of 223.21 g/mol. Its IUPAC name is 8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID78175556
Molecular FormulaC9H11N4O3+
Molecular Weight223.21 g/mol
Exact Mass223.08
IUPAC Name8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCC(O)C1=NC2=[N+](C)C(=O)N(C)C(=O)C2=N1
InChIInChI=1S/C9H11N4O3/c1-4(14)6-10-5-7(11-6)12(2)9(16)13(3)8(5)15/h4,14H,1-3H3/q+1
InChIKeyXBJSSTLROJVSOT-UHFFFAOYSA-N
XLogP-1.15
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 5-1.15
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

N-[6-Amino-1-(2-hydroxypropyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]acetamide
CID 75094849
1,3,8-Trimethylpurin-3-ium-2,6-dione
CID 76844968
8-(Hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione
CID 78169899
8-(2-Hydroxyethylimino)-1,3-dimethylpurine-2,6-dione
CID 156595417

Frequently Asked Questions

What is the IUPAC name of 8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione (CID 78175556) is 8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione is CC(O)C1=NC2=[N+](C)C(=O)N(C)C(=O)C2=N1.
What is the InChIKey of 8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is XBJSSTLROJVSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N4O3/c1-4(14)6-10-5-7(11-6)12(2)9(16)13(3)8(5)15/h4,14H,1-3H3/q+1.
What are the key properties of 8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione?
8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 223.21 g/mol, XLogP of -1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-hydroxyethyl)-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 78175556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).