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

C4H6N2O5 — CID 174452224

IUPAC1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol
SMILES[O-][n+]1cn(C(O)O)c(O)c1O
InChIInChI=1S/C4H6N2O5/c7-2-3(8)6(11)1-5(2)4(9)10/h1,4,7-10H
InChIKeyBOUBUDWKSVJZNC-UHFFFAOYSA-N
MW162.10 g/mol
LogP-2.03
Rot. Bonds1

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

1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol (PubChem CID 174452224) has the molecular formula C4H6N2O5 and a molecular weight of 162.10 g/mol. Its IUPAC name is 1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol.

Molecular Properties

Compound Name1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol
PubChem CID174452224
Molecular FormulaC4H6N2O5
Molecular Weight162.10 g/mol
Exact Mass162.03
IUPAC Name1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol
SMILES[O-][n+]1cn(C(O)O)c(O)c1O
InChIInChI=1S/C4H6N2O5/c7-2-3(8)6(11)1-5(2)4(9)10/h1,4,7-10H
InChIKeyBOUBUDWKSVJZNC-UHFFFAOYSA-N
XLogP-2.03
TPSA112.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.10
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol?
The IUPAC name of 1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol (CID 174452224) is 1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol.
What is the SMILES notation for 1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol?
The canonical SMILES for 1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol is [O-][n+]1cn(C(O)O)c(O)c1O.
What is the InChIKey of 1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol?
The InChIKey is BOUBUDWKSVJZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O5/c7-2-3(8)6(11)1-5(2)4(9)10/h1,4,7-10H.
What are the key properties of 1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol?
1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol has a molecular weight of 162.10 g/mol, XLogP of -2.03, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dihydroxymethyl)-3-oxidoimidazol-3-ium-4,5-diol is sourced from PubChem (CID 174452224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).