[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium

C26H31FN4O8P+ — CID 166753813

About [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium

[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium (PubChem CID 166753813) has the molecular formula C26H31FN4O8P+ and a molecular weight of 577.53 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium
• PubChem CID: 166753813
• Molecular Formula: C26H31FN4O8P+
• Molecular Weight: 577.53 g/mol
• Exact Mass: 577.19
• IUPAC Name: [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium
• SMILES: CC(C)C(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](CF)(CO[P+](=O)Oc2ccccc2)[C@H]1OC(=O)C(C)C
• InChI: InChI=1S/C26H31FN4O8P/c1-15(2)24(32)36-21-20(18-10-11-19-23(28)29-14-30-31(18)19)38-26(12-27,22(21)37-25(33)16(3)4)13-35-40(34)39-17-8-6-5-7-9-17/h5-11,14-16,20-22H,12-13H2,1-4H3,(H2,28,29,30)/q+1/t20-,21-,22-,26+/m0/s1
• InChIKey: GMHPMDKEJKLCDL-OYSWMMLKSA-N
• XLogP: 3.98
• TPSA: 153.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium?

The IUPAC name of [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium (CID 166753813) is [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

What is the SMILES notation for [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium?

The canonical SMILES for [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium is CC(C)C(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](CF)(CO[P+](=O)Oc2ccccc2)[C@H]1OC(=O)C(C)C.

What is the InChIKey of [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium?

The InChIKey is GMHPMDKEJKLCDL-OYSWMMLKSA-N. The full InChI is InChI=1S/C26H31FN4O8P/c1-15(2)24(32)36-21-20(18-10-11-19-23(28)29-14-30-31(18)19)38-26(12-27,22(21)37-25(33)16(3)4)13-35-40(34)39-17-8-6-5-7-9-17/h5-11,14-16,20-22H,12-13H2,1-4H3,(H2,28,29,30)/q+1/t20-,21-,22-,26+/m0/s1.

What are the key properties of [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium?

[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium has a molecular weight of 577.53 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 166753813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).