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

C21H19FN5O6P — CID 138721166

IUPAC[2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(OCc4ccnc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C21H19FN5O6P/c22-19-9-15(5-6-24-19)12-31-20-4-3-14(11-25-20)8-16-10-18(33-26-16)17-2-1-7-27(21(17)23)13-32-34(28,29)30/h1-7,9-11,23H,8,12-13H2,(H2,28,29,30)
InChIKeyZJGYHBCMGIYBJP-UHFFFAOYSA-N
MW487.38 g/mol
LogP1.75
Rot. Bonds9

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

[2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 138721166) has the molecular formula C21H19FN5O6P and a molecular weight of 487.38 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)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-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
PubChem CID138721166
Molecular FormulaC21H19FN5O6P
Molecular Weight487.38 g/mol
Exact Mass487.11
IUPAC Name[2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(OCc4ccnc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C21H19FN5O6P/c22-19-9-15(5-6-24-19)12-31-20-4-3-14(11-25-20)8-16-10-18(33-26-16)17-2-1-7-27(21(17)23)13-32-34(28,29)30/h1-7,9-11,23H,8,12-13H2,(H2,28,29,30)
InChIKeyZJGYHBCMGIYBJP-UHFFFAOYSA-N
XLogP1.75
TPSA160.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[6-[(2-fluoro-4-pyridinyl)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-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (CID 138721166) is [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)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-[(2-fluoro-4-pyridinyl)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-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is Nc1c(-c2cc(Cc3ccc(OCc4ccnc(F)c4)nc3)no2)ccc[n+]1COP(=O)([O-])O.
What is the InChIKey of [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The InChIKey is ZJGYHBCMGIYBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN5O6P/c22-19-9-15(5-6-24-19)12-31-20-4-3-14(11-25-20)8-16-10-18(33-26-16)17-2-1-7-27(21(17)23)13-32-34(28,29)30/h1-7,9-11,23H,8,12-13H2,(H2,28,29,30).
What are the key properties of [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
[2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate has a molecular weight of 487.38 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 138721166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).