propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H27BrFN6O8P — CID 137200820

About propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 137200820) has the molecular formula C24H27BrFN6O8P and a molecular weight of 657.39 g/mol. Its IUPAC name is propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 137200820
• Molecular Formula: C24H27BrFN6O8P
• Molecular Weight: 657.39 g/mol
• Exact Mass: 656.08
• IUPAC Name: propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(=O)[nH]c(N)nn23)[C@@](F)(Br)C1O)Oc1ccccc1
• InChI: InChI=1S/C24H27BrFN6O8P/c1-3-11-37-21(35)14(2)31-41(36,40-15-7-5-4-6-8-15)38-12-17-19(33)24(25,26)23(13-27,39-17)18-10-9-16-20(34)29-22(28)30-32(16)18/h4-10,14,17,19,33H,3,11-12H2,1-2H3,(H,31,36)(H3,28,29,30,34)/t14-,17+,19?,23-,24+,41?/m0/s1
• InChIKey: CYAMOPFANFMLOZ-UGNVRMECSA-N
• XLogP: 2.28
• TPSA: 203.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.39
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 137200820) is propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(=O)[nH]c(N)nn23)[C@@](F)(Br)C1O)Oc1ccccc1.

What is the InChIKey of propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is CYAMOPFANFMLOZ-UGNVRMECSA-N. The full InChI is InChI=1S/C24H27BrFN6O8P/c1-3-11-37-21(35)14(2)31-41(36,40-15-7-5-4-6-8-15)38-12-17-19(33)24(25,26)23(13-27,39-17)18-10-9-16-20(34)29-22(28)30-32(16)18/h4-10,14,17,19,33H,3,11-12H2,1-2H3,(H,31,36)(H3,28,29,30,34)/t14-,17+,19?,23-,24+,41?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 657.39 g/mol, XLogP of 2.28, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-bromo-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 137200820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).