[2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate

C21H18FN4O6P — CID 138682512

IUPAC[2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(Oc4cccc(F)n4)cc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C21H18FN4O6P/c22-19-4-1-5-20(24-19)31-16-8-6-14(7-9-16)11-15-12-18(32-25-15)17-3-2-10-26(21(17)23)13-30-33(27,28)29/h1-10,12,23H,11,13H2,(H2,27,28,29)
InChIKeyFMTUYDLCVVZHBR-UHFFFAOYSA-N
MW472.37 g/mol
LogP2.56
Rot. Bonds8

About [2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate

[2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 138682512) has the molecular formula C21H18FN4O6P and a molecular weight of 472.37 g/mol. Its IUPAC name is [2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
PubChem CID138682512
Molecular FormulaC21H18FN4O6P
Molecular Weight472.37 g/mol
Exact Mass472.09
IUPAC Name[2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(Oc4cccc(F)n4)cc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C21H18FN4O6P/c22-19-4-1-5-20(24-19)31-16-8-6-14(7-9-16)11-15-12-18(32-25-15)17-3-2-10-26(21(17)23)13-30-33(27,28)29/h1-10,12,23H,11,13H2,(H2,27,28,29)
InChIKeyFMTUYDLCVVZHBR-UHFFFAOYSA-N
XLogP2.56
TPSA147.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (CID 138682512) is [2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is Nc1c(-c2cc(Cc3ccc(Oc4cccc(F)n4)cc3)no2)ccc[n+]1COP(=O)([O-])O.
What is the InChIKey of [2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The InChIKey is FMTUYDLCVVZHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN4O6P/c22-19-4-1-5-20(24-19)31-16-8-6-14(7-9-16)11-15-12-18(32-25-15)17-3-2-10-26(21(17)23)13-30-33(27,28)29/h1-10,12,23H,11,13H2,(H2,27,28,29).
What are the key properties of [2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
[2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate has a molecular weight of 472.37 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 138682512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).