[1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid

C6H12N2O7P2 — CID 10946056

IUPAC[1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid
SMILESCc1ncc(CC(O)(P(=O)(O)O)P(=O)(O)O)[nH]1
InChIInChI=1S/C6H12N2O7P2/c1-4-7-3-5(8-4)2-6(9,16(10,11)12)17(13,14)15/h3,9H,2H2,1H3,(H,7,8)(H2,10,11,12)(H2,13,14,15)
InChIKeyXFBCUXWORQIWFC-UHFFFAOYSA-N
MW286.12 g/mol
LogP-0.74
Rot. Bonds4

About [1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid

[1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 10946056) has the molecular formula C6H12N2O7P2 and a molecular weight of 286.12 g/mol. Its IUPAC name is [1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID10946056
Molecular FormulaC6H12N2O7P2
Molecular Weight286.12 g/mol
Exact Mass286.01
IUPAC Name[1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid
SMILESCc1ncc(CC(O)(P(=O)(O)O)P(=O)(O)O)[nH]1
InChIInChI=1S/C6H12N2O7P2/c1-4-7-3-5(8-4)2-6(9,16(10,11)12)17(13,14)15/h3,9H,2H2,1H3,(H,7,8)(H2,10,11,12)(H2,13,14,15)
InChIKeyXFBCUXWORQIWFC-UHFFFAOYSA-N
XLogP-0.74
TPSA163.97 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.12
LogP ≤ 5-0.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid (CID 10946056) is [1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid is Cc1ncc(CC(O)(P(=O)(O)O)P(=O)(O)O)[nH]1.
What is the InChIKey of [1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is XFBCUXWORQIWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O7P2/c1-4-7-3-5(8-4)2-6(9,16(10,11)12)17(13,14)15/h3,9H,2H2,1H3,(H,7,8)(H2,10,11,12)(H2,13,14,15).
What are the key properties of [1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid?
[1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 286.12 g/mol, XLogP of -0.74, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(2-methyl-1H-imidazol-5-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 10946056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).