6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid

C8H7BrN3O5P — CID 15285849

IUPAC6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cn2cc(Br)c(CP(=O)(O)O)nc2n1
InChIInChI=1S/C8H7BrN3O5P/c9-4-1-12-2-5(7(13)14)10-8(12)11-6(4)3-18(15,16)17/h1-2H,3H2,(H,13,14)(H2,15,16,17)
InChIKeyAFWUXTAHMXOIJQ-UHFFFAOYSA-N
MW336.04 g/mol
LogP0.87
Rot. Bonds3

About 6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid

6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid (PubChem CID 15285849) has the molecular formula C8H7BrN3O5P and a molecular weight of 336.04 g/mol. Its IUPAC name is 6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid
PubChem CID15285849
Molecular FormulaC8H7BrN3O5P
Molecular Weight336.04 g/mol
Exact Mass334.93
IUPAC Name6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cn2cc(Br)c(CP(=O)(O)O)nc2n1
InChIInChI=1S/C8H7BrN3O5P/c9-4-1-12-2-5(7(13)14)10-8(12)11-6(4)3-18(15,16)17/h1-2H,3H2,(H,13,14)(H2,15,16,17)
InChIKeyAFWUXTAHMXOIJQ-UHFFFAOYSA-N
XLogP0.87
TPSA125.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.04
LogP ≤ 50.87
H-Bond Donors ≤ 53
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 6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid (CID 15285849) is 6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid is O=C(O)c1cn2cc(Br)c(CP(=O)(O)O)nc2n1.
What is the InChIKey of 6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid?
The InChIKey is AFWUXTAHMXOIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN3O5P/c9-4-1-12-2-5(7(13)14)10-8(12)11-6(4)3-18(15,16)17/h1-2H,3H2,(H,13,14)(H2,15,16,17).
What are the key properties of 6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid?
6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid has a molecular weight of 336.04 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(phosphonomethyl)imidazo[1,2-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 15285849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).