[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid

C14H13N4O4P — CID 155195394

IUPAC[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid
SMILESNC(=O)c1ccc2c(ncn2Cc2ccc(P(=O)(O)O)cc2)n1
InChIInChI=1S/C14H13N4O4P/c15-13(19)11-5-6-12-14(17-11)16-8-18(12)7-9-1-3-10(4-2-9)23(20,21)22/h1-6,8H,7H2,(H2,15,19)(H2,20,21,22)
InChIKeyYRQLNOLRXKFFEU-UHFFFAOYSA-N
MW332.26 g/mol
LogP0.38
Rot. Bonds4

About [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid

[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid (PubChem CID 155195394) has the molecular formula C14H13N4O4P and a molecular weight of 332.26 g/mol. Its IUPAC name is [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid
PubChem CID155195394
Molecular FormulaC14H13N4O4P
Molecular Weight332.26 g/mol
Exact Mass332.07
IUPAC Name[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid
SMILESNC(=O)c1ccc2c(ncn2Cc2ccc(P(=O)(O)O)cc2)n1
InChIInChI=1S/C14H13N4O4P/c15-13(19)11-5-6-12-14(17-11)16-8-18(12)7-9-1-3-10(4-2-9)23(20,21)22/h1-6,8H,7H2,(H2,15,19)(H2,20,21,22)
InChIKeyYRQLNOLRXKFFEU-UHFFFAOYSA-N
XLogP0.38
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 50.38
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 [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid?
The IUPAC name of [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid (CID 155195394) is [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid is NC(=O)c1ccc2c(ncn2Cc2ccc(P(=O)(O)O)cc2)n1.
What is the InChIKey of [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid?
The InChIKey is YRQLNOLRXKFFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N4O4P/c15-13(19)11-5-6-12-14(17-11)16-8-18(12)7-9-1-3-10(4-2-9)23(20,21)22/h1-6,8H,7H2,(H2,15,19)(H2,20,21,22).
What are the key properties of [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid?
[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid has a molecular weight of 332.26 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid is sourced from PubChem (CID 155195394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).