1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol

C4H6N2O4 — CID 174455129

IUPAC1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol
SMILES[O-][n+]1cn(CO)c(O)c1O
InChIInChI=1S/C4H6N2O4/c7-2-5-1-6(10)4(9)3(5)8/h1,7-9H,2H2
InChIKeyLDPILEWRPKLVJR-UHFFFAOYSA-N
MW146.10 g/mol
LogP-1.52
Rot. Bonds1

About 1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol

1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol (PubChem CID 174455129) has the molecular formula C4H6N2O4 and a molecular weight of 146.10 g/mol. Its IUPAC name is 1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol.

Molecular Properties

Compound Name1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol
PubChem CID174455129
Molecular FormulaC4H6N2O4
Molecular Weight146.10 g/mol
Exact Mass146.03
IUPAC Name1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol
SMILES[O-][n+]1cn(CO)c(O)c1O
InChIInChI=1S/C4H6N2O4/c7-2-5-1-6(10)4(9)3(5)8/h1,7-9H,2H2
InChIKeyLDPILEWRPKLVJR-UHFFFAOYSA-N
XLogP-1.52
TPSA92.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol?
The IUPAC name of 1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol (CID 174455129) is 1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol.
What is the SMILES notation for 1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol?
The canonical SMILES for 1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol is [O-][n+]1cn(CO)c(O)c1O.
What is the InChIKey of 1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol?
The InChIKey is LDPILEWRPKLVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O4/c7-2-5-1-6(10)4(9)3(5)8/h1,7-9H,2H2.
What are the key properties of 1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol?
1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol has a molecular weight of 146.10 g/mol, XLogP of -1.52, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol is sourced from PubChem (CID 174455129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).