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

C6H12N2O7P2 — CID 11000619

IUPAC[1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESCc1nccn1CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H12N2O7P2/c1-5-7-2-3-8(5)4-6(9,16(10,11)12)17(13,14)15/h2-3,9H,4H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyAQHSXXBYJSGKFY-UHFFFAOYSA-N
MW286.12 g/mol
LogP-0.81
Rot. Bonds4

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

[1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 11000619) has the molecular formula C6H12N2O7P2 and a molecular weight of 286.12 g/mol. Its IUPAC name is [1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID11000619
Molecular FormulaC6H12N2O7P2
Molecular Weight286.12 g/mol
Exact Mass286.01
IUPAC Name[1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESCc1nccn1CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H12N2O7P2/c1-5-7-2-3-8(5)4-6(9,16(10,11)12)17(13,14)15/h2-3,9H,4H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyAQHSXXBYJSGKFY-UHFFFAOYSA-N
XLogP-0.81
TPSA153.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 5-0.81
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 [1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid (CID 11000619) is [1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid is Cc1nccn1CC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is AQHSXXBYJSGKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O7P2/c1-5-7-2-3-8(5)4-6(9,16(10,11)12)17(13,14)15/h2-3,9H,4H2,1H3,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid?
[1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 286.12 g/mol, XLogP of -0.81, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 11000619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).