[2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

C24H25F3N5O7P — CID 170221027

About [2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 170221027) has the molecular formula C24H25F3N5O7P and a molecular weight of 583.46 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 170221027
• Molecular Formula: C24H25F3N5O7P
• Molecular Weight: 583.46 g/mol
• Exact Mass: 583.14
• IUPAC Name: [2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
• SMILES: Cc1c(OCC(F)(F)F)ccnc1COc1ccc(Cc2cc(C3=CC=CN(COP(=O)(O)O)C3N)on2)cn1
• InChI: InChI=1S/C24H25F3N5O7P/c1-15-19(29-7-6-20(15)37-13-24(25,26)27)12-36-22-5-4-16(11-30-22)9-17-10-21(39-31-17)18-3-2-8-32(23(18)28)14-38-40(33,34)35/h2-8,10-11,23H,9,12-14,28H2,1H3,(H2,33,34,35)
• InChIKey: KFRPXKGTHDOWLY-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 166.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.46
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
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-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (CID 170221027) is [2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is Cc1c(OCC(F)(F)F)ccnc1COc1ccc(Cc2cc(C3=CC=CN(COP(=O)(O)O)C3N)on2)cn1.

What is the InChIKey of [2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The InChIKey is KFRPXKGTHDOWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N5O7P/c1-15-19(29-7-6-20(15)37-13-24(25,26)27)12-36-22-5-4-16(11-30-22)9-17-10-21(39-31-17)18-3-2-8-32(23(18)28)14-38-40(33,34)35/h2-8,10-11,23H,9,12-14,28H2,1H3,(H2,33,34,35).

What are the key properties of [2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

[2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 583.46 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[[6-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 170221027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).