[2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate

C22H24FN6O6P — CID 170221217

About [2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate

[2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate (PubChem CID 170221217) has the molecular formula C22H24FN6O6P and a molecular weight of 518.44 g/mol. Its IUPAC name is [2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate
• PubChem CID: 170221217
• Molecular Formula: C22H24FN6O6P
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.15
• IUPAC Name: [2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OCN1C=CC=C(c2cc(Cc3ccc(CNc4[nH]c(=O)ncc4F)cc3)no2)C1N
• InChI: InChI=1S/C22H24FN6O6P/c1-33-36(31,32)34-13-29-8-2-3-17(20(29)24)19-10-16(28-35-19)9-14-4-6-15(7-5-14)11-25-21-18(23)12-26-22(30)27-21/h2-8,10,12,20H,9,11,13,24H2,1H3,(H,31,32)(H2,25,26,27,30)
• InChIKey: VEKZTFULKXOGFF-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 168.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate (CID 170221217) is [2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OCN1C=CC=C(c2cc(Cc3ccc(CNc4[nH]c(=O)ncc4F)cc3)no2)C1N.

What is the InChIKey of [2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate?

The InChIKey is VEKZTFULKXOGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN6O6P/c1-33-36(31,32)34-13-29-8-2-3-17(20(29)24)19-10-16(28-35-19)9-14-4-6-15(7-5-14)11-25-21-18(23)12-26-22(30)27-21/h2-8,10,12,20H,9,11,13,24H2,1H3,(H,31,32)(H2,25,26,27,30).

What are the key properties of [2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate?

[2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate has a molecular weight of 518.44 g/mol, XLogP of 2.32, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[[4-[[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]methyl]phenyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 170221217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).