[2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate

C24H22F3N4O8P — CID 68782849

IUPAC[2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate
SMILESNc1ncccc1-c1cc(Cc2ccc(OCc3cccc[n+]3COP(=O)(O)O)cc2)no1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H21N4O6P.C2HF3O2/c23-22-20(5-3-10-24-22)21-13-17(25-32-21)12-16-6-8-19(9-7-16)30-14-18-4-1-2-11-26(18)15-31-33(27,28)29;3-2(4,5)1(6)7/h1-11,13H,12,14-15H2,(H3-,23,24,27,28,29);(H,6,7)
InChIKeyNVJYJFNCPXMSEF-UHFFFAOYSA-N
MW582.43 g/mol
LogP2.14
Rot. Bonds9

About [2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate

[2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate (PubChem CID 68782849) has the molecular formula C24H22F3N4O8P and a molecular weight of 582.43 g/mol. Its IUPAC name is [2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate
PubChem CID68782849
Molecular FormulaC24H22F3N4O8P
Molecular Weight582.43 g/mol
Exact Mass582.11
IUPAC Name[2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate
SMILESNc1ncccc1-c1cc(Cc2ccc(OCc3cccc[n+]3COP(=O)(O)O)cc2)no1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H21N4O6P.C2HF3O2/c23-22-20(5-3-10-24-22)21-13-17(25-32-21)12-16-6-8-19(9-7-16)30-14-18-4-1-2-11-26(18)15-31-33(27,28)29;3-2(4,5)1(6)7/h1-11,13H,12,14-15H2,(H3-,23,24,27,28,29);(H,6,7)
InChIKeyNVJYJFNCPXMSEF-UHFFFAOYSA-N
XLogP2.14
TPSA184.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.43
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate?
The IUPAC name of [2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate (CID 68782849) is [2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate is Nc1ncccc1-c1cc(Cc2ccc(OCc3cccc[n+]3COP(=O)(O)O)cc2)no1.O=C([O-])C(F)(F)F.
What is the InChIKey of [2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate?
The InChIKey is NVJYJFNCPXMSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N4O6P.C2HF3O2/c23-22-20(5-3-10-24-22)21-13-17(25-32-21)12-16-6-8-19(9-7-16)30-14-18-4-1-2-11-26(18)15-31-33(27,28)29;3-2(4,5)1(6)7/h1-11,13H,12,14-15H2,(H3-,23,24,27,28,29);(H,6,7).
What are the key properties of [2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate?
[2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate has a molecular weight of 582.43 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[5-(2-amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate is sourced from PubChem (CID 68782849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).