7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid

C27H37FN3O11P — CID 138550774

About 7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid

7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid (PubChem CID 138550774) has the molecular formula C27H37FN3O11P and a molecular weight of 629.58 g/mol. Its IUPAC name is 7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid.

Molecular Properties

• Compound Name: 7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid
• PubChem CID: 138550774
• Molecular Formula: C27H37FN3O11P
• Molecular Weight: 629.58 g/mol
• Exact Mass: 629.21
• IUPAC Name: 7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid
• SMILES: CC(CCCCCC(=O)O)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C27H37FN3O11P/c1-17(10-6-4-9-13-22(33)34)40-24(36)18(2)30-43(38,42-19-11-7-5-8-12-19)39-16-20-23(35)27(3,28)25(41-20)31-15-14-21(32)29-26(31)37/h5,7-8,11-12,14-15,17-18,20,23,25,35H,4,6,9-10,13,16H2,1-3H3,(H,30,38)(H,33,34)(H,29,32,37)/t17?,18-,20+,23+,25+,27+,43?/m0/s1
• InChIKey: PKADZZVGPXEEIP-SUIYIZGMSA-N
• XLogP: 2.67
• TPSA: 195.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.58
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid?

The IUPAC name of 7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid (CID 138550774) is 7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid.

What is the SMILES notation for 7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid?

The canonical SMILES for 7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid is CC(CCCCCC(=O)O)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of 7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid?

The InChIKey is PKADZZVGPXEEIP-SUIYIZGMSA-N. The full InChI is InChI=1S/C27H37FN3O11P/c1-17(10-6-4-9-13-22(33)34)40-24(36)18(2)30-43(38,42-19-11-7-5-8-12-19)39-16-20-23(35)27(3,28)25(41-20)31-15-14-21(32)29-26(31)37/h5,7-8,11-12,14-15,17-18,20,23,25,35H,4,6,9-10,13,16H2,1-3H3,(H,30,38)(H,33,34)(H,29,32,37)/t17?,18-,20+,23+,25+,27+,43?/m0/s1.

What are the key properties of 7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid?

7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid has a molecular weight of 629.58 g/mol, XLogP of 2.67, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyoctanoic acid is sourced from PubChem (CID 138550774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).