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

C22H20FN4O6P — CID 138721170

IUPAC[2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(OCc4cccc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C22H20FN4O6P/c23-17-4-1-3-16(9-17)13-31-21-7-6-15(12-25-21)10-18-11-20(33-26-18)19-5-2-8-27(22(19)24)14-32-34(28,29)30/h1-9,11-12,24H,10,13-14H2,(H2,28,29,30)
InChIKeyDATFSIAUDVYQEQ-UHFFFAOYSA-N
MW486.40 g/mol
LogP2.35
Rot. Bonds9

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

[2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 138721170) has the molecular formula C22H20FN4O6P and a molecular weight of 486.40 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-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-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
PubChem CID138721170
Molecular FormulaC22H20FN4O6P
Molecular Weight486.40 g/mol
Exact Mass486.11
IUPAC Name[2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(OCc4cccc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C22H20FN4O6P/c23-17-4-1-3-16(9-17)13-31-21-7-6-15(12-25-21)10-18-11-20(33-26-18)19-5-2-8-27(22(19)24)14-32-34(28,29)30/h1-9,11-12,24H,10,13-14H2,(H2,28,29,30)
InChIKeyDATFSIAUDVYQEQ-UHFFFAOYSA-N
XLogP2.35
TPSA147.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.35
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-fluorophenyl)methoxy]-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-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (CID 138721170) is [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-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-fluorophenyl)methoxy]-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-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is Nc1c(-c2cc(Cc3ccc(OCc4cccc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O.
What is the InChIKey of [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The InChIKey is DATFSIAUDVYQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN4O6P/c23-17-4-1-3-16(9-17)13-31-21-7-6-15(12-25-21)10-18-11-20(33-26-18)19-5-2-8-27(22(19)24)14-32-34(28,29)30/h1-9,11-12,24H,10,13-14H2,(H2,28,29,30).
What are the key properties of [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
[2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate has a molecular weight of 486.40 g/mol, XLogP of 2.35, 9 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-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 138721170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).