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

C22H21FN4O6P+ — CID 138721171

IUPAC[2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen 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)/p+1
InChIKeyDATFSIAUDVYQEQ-UHFFFAOYSA-O
MW487.40 g/mol
LogP2.98
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 dihydrogen phosphate

[2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (PubChem CID 138721171) has the molecular formula C22H21FN4O6P+ and a molecular weight of 487.40 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 dihydrogen 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 dihydrogen phosphate
PubChem CID138721171
Molecular FormulaC22H21FN4O6P+
Molecular Weight487.40 g/mol
Exact Mass487.12
IUPAC Name[2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen 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)/p+1
InChIKeyDATFSIAUDVYQEQ-UHFFFAOYSA-O
XLogP2.98
TPSA144.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 dihydrogen 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 dihydrogen phosphate (CID 138721171) is [2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen 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 dihydrogen 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 dihydrogen 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 dihydrogen phosphate?
The InChIKey is DATFSIAUDVYQEQ-UHFFFAOYSA-O. 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)/p+1.
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 dihydrogen phosphate?
[2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate has a molecular weight of 487.40 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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 dihydrogen phosphate is sourced from PubChem (CID 138721171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).