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

C6H12N2O7P2 — CID 71625848

IUPAChydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate
SMILESC[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C6H12N2O7P2/c1-7-2-3-8(5-7)4-6(9,16(10,11)12)17(13,14)15/h2-3,5,9H,4H2,1H3,(H3-,10,11,12,13,14,15)
InChIKeyKDSMLBFWYPXGMX-UHFFFAOYSA-N
MW286.12 g/mol
LogP-2.32
Rot. Bonds4

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

hydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate (PubChem CID 71625848) has the molecular formula C6H12N2O7P2 and a molecular weight of 286.12 g/mol. Its IUPAC name is hydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate
PubChem CID71625848
Molecular FormulaC6H12N2O7P2
Molecular Weight286.12 g/mol
Exact Mass286.01
IUPAC Namehydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate
SMILESC[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C6H12N2O7P2/c1-7-2-3-8(5-7)4-6(9,16(10,11)12)17(13,14)15/h2-3,5,9H,4H2,1H3,(H3-,10,11,12,13,14,15)
InChIKeyKDSMLBFWYPXGMX-UHFFFAOYSA-N
XLogP-2.32
TPSA146.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 5-2.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate?
The IUPAC name of hydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate (CID 71625848) is hydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate.
What is the SMILES notation for hydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate?
The canonical SMILES for hydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate is C[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of hydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate?
The InChIKey is KDSMLBFWYPXGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O7P2/c1-7-2-3-8(5-7)4-6(9,16(10,11)12)17(13,14)15/h2-3,5,9H,4H2,1H3,(H3-,10,11,12,13,14,15).
What are the key properties of hydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate?
hydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate has a molecular weight of 286.12 g/mol, XLogP of -2.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate is sourced from PubChem (CID 71625848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).