[1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid

C5H11N2O7P2+ — CID 5254988

IUPAC[1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(C[n+]1cc[nH]c1)P(=O)(O)O
InChIInChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H4,9,10,11,12,13,14)/p+1
InChIKeyOVARJRDCUIDTGY-UHFFFAOYSA-O
MW273.10 g/mol
LogP-1.70
Rot. Bonds4

About [1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid

[1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 5254988) has the molecular formula C5H11N2O7P2+ and a molecular weight of 273.10 g/mol. Its IUPAC name is [1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID5254988
Molecular FormulaC5H11N2O7P2+
Molecular Weight273.10 g/mol
Exact Mass273.00
IUPAC Name[1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(C[n+]1cc[nH]c1)P(=O)(O)O
InChIInChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H4,9,10,11,12,13,14)/p+1
InChIKeyOVARJRDCUIDTGY-UHFFFAOYSA-O
XLogP-1.70
TPSA154.96 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.10
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid (CID 5254988) is [1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(O)(C[n+]1cc[nH]c1)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is OVARJRDCUIDTGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H4,9,10,11,12,13,14)/p+1.
What are the key properties of [1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid?
[1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 273.10 g/mol, XLogP of -1.70, 4 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 5254988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).