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

C21H17F2N4O6P — CID 138682457

IUPAC[2-amino-3-[3-[[6-(3,5-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(Oc4cc(F)cc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C21H17F2N4O6P/c22-14-7-15(23)9-17(8-14)32-20-4-3-13(11-25-20)6-16-10-19(33-26-16)18-2-1-5-27(21(18)24)12-31-34(28,29)30/h1-5,7-11,24H,6,12H2,(H2,28,29,30)
InChIKeyZMYSKGRPOGDHGC-UHFFFAOYSA-N
MW490.36 g/mol
LogP2.70
Rot. Bonds8

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

[2-amino-3-[3-[[6-(3,5-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 138682457) has the molecular formula C21H17F2N4O6P and a molecular weight of 490.36 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-(3,5-difluorophenoxy)-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-(3,5-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
PubChem CID138682457
Molecular FormulaC21H17F2N4O6P
Molecular Weight490.36 g/mol
Exact Mass490.09
IUPAC Name[2-amino-3-[3-[[6-(3,5-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(Oc4cc(F)cc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C21H17F2N4O6P/c22-14-7-15(23)9-17(8-14)32-20-4-3-13(11-25-20)6-16-10-19(33-26-16)18-2-1-5-27(21(18)24)12-31-34(28,29)30/h1-5,7-11,24H,6,12H2,(H2,28,29,30)
InChIKeyZMYSKGRPOGDHGC-UHFFFAOYSA-N
XLogP2.70
TPSA147.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 52.70
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-(3,5-difluorophenoxy)-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-(3,5-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (CID 138682457) is [2-amino-3-[3-[[6-(3,5-difluorophenoxy)-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-(3,5-difluorophenoxy)-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-(3,5-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is Nc1c(-c2cc(Cc3ccc(Oc4cc(F)cc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O.
What is the InChIKey of [2-amino-3-[3-[[6-(3,5-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The InChIKey is ZMYSKGRPOGDHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N4O6P/c22-14-7-15(23)9-17(8-14)32-20-4-3-13(11-25-20)6-16-10-19(33-26-16)18-2-1-5-27(21(18)24)12-31-34(28,29)30/h1-5,7-11,24H,6,12H2,(H2,28,29,30).
What are the key properties of [2-amino-3-[3-[[6-(3,5-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
[2-amino-3-[3-[[6-(3,5-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate has a molecular weight of 490.36 g/mol, XLogP of 2.70, 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-(3,5-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 138682457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).