4,5-dihydroimidazol-1-yl dihydrogen phosphate

C3H7N2O4P — CID 57129712

IUPAC4,5-dihydroimidazol-1-yl dihydrogen phosphate
SMILESO=P(O)(O)ON1C=NCC1
InChIInChI=1S/C3H7N2O4P/c6-10(7,8)9-5-2-1-4-3-5/h3H,1-2H2,(H2,6,7,8)
InChIKeyMGQXMGWJKNDLNG-UHFFFAOYSA-N
MW166.07 g/mol
LogP-0.65
Rot. Bonds2

About 4,5-dihydroimidazol-1-yl dihydrogen phosphate

4,5-dihydroimidazol-1-yl dihydrogen phosphate (PubChem CID 57129712) has the molecular formula C3H7N2O4P and a molecular weight of 166.07 g/mol. Its IUPAC name is 4,5-dihydroimidazol-1-yl dihydrogen phosphate.

Molecular Properties

Compound Name4,5-dihydroimidazol-1-yl dihydrogen phosphate
PubChem CID57129712
Molecular FormulaC3H7N2O4P
Molecular Weight166.07 g/mol
Exact Mass166.01
IUPAC Name4,5-dihydroimidazol-1-yl dihydrogen phosphate
SMILESO=P(O)(O)ON1C=NCC1
InChIInChI=1S/C3H7N2O4P/c6-10(7,8)9-5-2-1-4-3-5/h3H,1-2H2,(H2,6,7,8)
InChIKeyMGQXMGWJKNDLNG-UHFFFAOYSA-N
XLogP-0.65
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.07
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
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 4,5-dihydroimidazol-1-yl dihydrogen phosphate?
The IUPAC name of 4,5-dihydroimidazol-1-yl dihydrogen phosphate (CID 57129712) is 4,5-dihydroimidazol-1-yl dihydrogen phosphate.
What is the SMILES notation for 4,5-dihydroimidazol-1-yl dihydrogen phosphate?
The canonical SMILES for 4,5-dihydroimidazol-1-yl dihydrogen phosphate is O=P(O)(O)ON1C=NCC1.
What is the InChIKey of 4,5-dihydroimidazol-1-yl dihydrogen phosphate?
The InChIKey is MGQXMGWJKNDLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N2O4P/c6-10(7,8)9-5-2-1-4-3-5/h3H,1-2H2,(H2,6,7,8).
What are the key properties of 4,5-dihydroimidazol-1-yl dihydrogen phosphate?
4,5-dihydroimidazol-1-yl dihydrogen phosphate has a molecular weight of 166.07 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroimidazol-1-yl dihydrogen phosphate is sourced from PubChem (CID 57129712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).