[2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

C21H19FN4O6P+ — CID 155736890

IUPAC[2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(Oc4ncccc4F)cc3)no2)ccc[n+]1COP(=O)(O)O
InChIInChI=1S/C21H18FN4O6P/c22-18-4-1-9-24-21(18)31-16-7-5-14(6-8-16)11-15-12-19(32-25-15)17-3-2-10-26(20(17)23)13-30-33(27,28)29/h1-10,12,23H,11,13H2,(H2,27,28,29)/p+1
InChIKeyQSDHMIIQQBZGIW-UHFFFAOYSA-O
MW473.38 g/mol
LogP3.20
Rot. Bonds8

About [2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (PubChem CID 155736890) has the molecular formula C21H19FN4O6P+ and a molecular weight of 473.38 g/mol. Its IUPAC name is [2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
PubChem CID155736890
Molecular FormulaC21H19FN4O6P+
Molecular Weight473.38 g/mol
Exact Mass473.10
IUPAC Name[2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(Oc4ncccc4F)cc3)no2)ccc[n+]1COP(=O)(O)O
InChIInChI=1S/C21H18FN4O6P/c22-18-4-1-9-24-21(18)31-16-7-5-14(6-8-16)11-15-12-19(32-25-15)17-3-2-10-26(20(17)23)13-30-33(27,28)29/h1-10,12,23H,11,13H2,(H2,27,28,29)/p+1
InChIKeyQSDHMIIQQBZGIW-UHFFFAOYSA-O
XLogP3.20
TPSA144.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-[3-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 138720924
[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 159642091
[2-amino-3-[3-[[6-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736957
[2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736670
[2-amino-3-[3-[[6-(cyclobutylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155375643
[2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 155736883
[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 159642090
[2-amino-3-[3-[(6-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736846
[2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 158417055
[2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736580
[2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 155736528
[2-amino-3-[3-[(4-morpholin-4-ylsulfanylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
CID 170221144

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (CID 155736890) is [2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is Nc1c(-c2cc(Cc3ccc(Oc4ncccc4F)cc3)no2)ccc[n+]1COP(=O)(O)O.
What is the InChIKey of [2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The InChIKey is QSDHMIIQQBZGIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18FN4O6P/c22-18-4-1-9-24-21(18)31-16-7-5-14(6-8-16)11-15-12-19(32-25-15)17-3-2-10-26(20(17)23)13-30-33(27,28)29/h1-10,12,23H,11,13H2,(H2,27,28,29)/p+1.
What are the key properties of [2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
[2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate has a molecular weight of 473.38 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155736890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).