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

C21H18FN4O6P — CID 138682172

IUPAC[2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(Oc4cccc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C21H18FN4O6P/c22-15-3-1-4-17(10-15)31-20-7-6-14(12-24-20)9-16-11-19(32-25-16)18-5-2-8-26(21(18)23)13-30-33(27,28)29/h1-8,10-12,23H,9,13H2,(H2,27,28,29)
InChIKeyLXDSDMOKRFVKNZ-UHFFFAOYSA-N
MW472.37 g/mol
LogP2.56
Rot. Bonds8

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

[2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 138682172) has the molecular formula C21H18FN4O6P and a molecular weight of 472.37 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
PubChem CID138682172
Molecular FormulaC21H18FN4O6P
Molecular Weight472.37 g/mol
Exact Mass472.09
IUPAC Name[2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(Oc4cccc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C21H18FN4O6P/c22-15-3-1-4-17(10-15)31-20-7-6-14(12-24-20)9-16-11-19(32-25-16)18-5-2-8-26(21(18)23)13-30-33(27,28)29/h1-8,10-12,23H,9,13H2,(H2,27,28,29)
InChIKeyLXDSDMOKRFVKNZ-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': '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-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (CID 138682172) is [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is Nc1c(-c2cc(Cc3ccc(Oc4cccc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O.
What is the InChIKey of [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The InChIKey is LXDSDMOKRFVKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN4O6P/c22-15-3-1-4-17(10-15)31-20-7-6-14(12-24-20)9-16-11-19(32-25-16)18-5-2-8-26(21(18)23)13-30-33(27,28)29/h1-8,10-12,23H,9,13H2,(H2,27,28,29).
What are the key properties of [2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
[2-amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]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-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 138682172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).