diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate

C17H23F4N4O8P — CID 162744451

About diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate

diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate (PubChem CID 162744451) has the molecular formula C17H23F4N4O8P and a molecular weight of 518.36 g/mol. Its IUPAC name is diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate.

Molecular Properties

• Compound Name: diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate
• PubChem CID: 162744451
• Molecular Formula: C17H23F4N4O8P
• Molecular Weight: 518.36 g/mol
• Exact Mass: 518.12
• IUPAC Name: diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate
• SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](OCc3ccccc3)[C@@H]([C@H](OP(=O)([O-])[O-])C(F)(F)F)O2)cc1F.[NH4+].[NH4+]
• InChI: InChI=1S/C17H17F4N2O8P.2H3N/c18-10-7-23(16(25)22-15(10)24)12-6-11(29-8-9-4-2-1-3-5-9)13(30-12)14(17(19,20)21)31-32(26,27)28;;/h1-5,7,11-14H,6,8H2,(H,22,24,25)(H2,26,27,28);2*1H3/t11-,12+,13-,14-;;/m0../s1
• InChIKey: VMBQVHBRVXAJIM-YIZGWMCTSA-N
• XLogP: 1.08
• TPSA: 218.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.36
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate?

The IUPAC name of diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate (CID 162744451) is diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate.

What is the SMILES notation for diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate?

The canonical SMILES for diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate is O=c1[nH]c(=O)n([C@H]2C[C@H](OCc3ccccc3)[C@@H]([C@H](OP(=O)([O-])[O-])C(F)(F)F)O2)cc1F.[NH4+].[NH4+].

What is the InChIKey of diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate?

The InChIKey is VMBQVHBRVXAJIM-YIZGWMCTSA-N. The full InChI is InChI=1S/C17H17F4N2O8P.2H3N/c18-10-7-23(16(25)22-15(10)24)12-6-11(29-8-9-4-2-1-3-5-9)13(30-12)14(17(19,20)21)31-32(26,27)28;;/h1-5,7,11-14H,6,8H2,(H,22,24,25)(H2,26,27,28);2*1H3/t11-,12+,13-,14-;;/m0../s1.

What are the key properties of diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate?

diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate has a molecular weight of 518.36 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diazanium;[(1S)-2,2,2-trifluoro-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]ethyl] phosphate is sourced from PubChem (CID 162744451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).