[2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid

C9H12N2O7P2 — CID 5277478

IUPAC[2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(Cn1cnc2ccccc21)P(=O)(O)O
InChIInChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-11-6-10-7-3-1-2-4-8(7)11/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyYETRAIFXPZXEDB-UHFFFAOYSA-N
MW322.15 g/mol
LogP0.04
Rot. Bonds4

About [2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid

[2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid (PubChem CID 5277478) has the molecular formula C9H12N2O7P2 and a molecular weight of 322.15 g/mol. Its IUPAC name is [2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
PubChem CID5277478
Molecular FormulaC9H12N2O7P2
Molecular Weight322.15 g/mol
Exact Mass322.01
IUPAC Name[2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(Cn1cnc2ccccc21)P(=O)(O)O
InChIInChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-11-6-10-7-3-1-2-4-8(7)11/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyYETRAIFXPZXEDB-UHFFFAOYSA-N
XLogP0.04
TPSA153.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid (CID 5277478) is [2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(O)(Cn1cnc2ccccc21)P(=O)(O)O.
What is the InChIKey of [2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The InChIKey is YETRAIFXPZXEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-11-6-10-7-3-1-2-4-8(7)11/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
[2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid has a molecular weight of 322.15 g/mol, XLogP of 0.04, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 5277478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).