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

C5H10N2O6P2 — CID 71720142

IUPAChydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate
SMILESO=P([O-])(O)C(C[n+]1cc[nH]c1)P(=O)(O)O
InChIInChI=1S/C5H10N2O6P2/c8-14(9,10)5(15(11,12)13)3-7-2-1-6-4-7/h1-2,4-5H,3H2,(H4,8,9,10,11,12,13)
InChIKeyURBRKJQDZXITHV-UHFFFAOYSA-N
MW256.09 g/mol
LogP-1.65
Rot. Bonds4

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

hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate (PubChem CID 71720142) has the molecular formula C5H10N2O6P2 and a molecular weight of 256.09 g/mol. Its IUPAC name is hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate
PubChem CID71720142
Molecular FormulaC5H10N2O6P2
Molecular Weight256.09 g/mol
Exact Mass256.00
IUPAC Namehydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate
SMILESO=P([O-])(O)C(C[n+]1cc[nH]c1)P(=O)(O)O
InChIInChI=1S/C5H10N2O6P2/c8-14(9,10)5(15(11,12)13)3-7-2-1-6-4-7/h1-2,4-5H,3H2,(H4,8,9,10,11,12,13)
InChIKeyURBRKJQDZXITHV-UHFFFAOYSA-N
XLogP-1.65
TPSA137.56 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
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 hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate?
The IUPAC name of hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate (CID 71720142) is hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate.
What is the SMILES notation for hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate?
The canonical SMILES for hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate is O=P([O-])(O)C(C[n+]1cc[nH]c1)P(=O)(O)O.
What is the InChIKey of hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate?
The InChIKey is URBRKJQDZXITHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O6P2/c8-14(9,10)5(15(11,12)13)3-7-2-1-6-4-7/h1-2,4-5H,3H2,(H4,8,9,10,11,12,13).
What are the key properties of hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate?
hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate has a molecular weight of 256.09 g/mol, XLogP of -1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate is sourced from PubChem (CID 71720142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).