propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H28F2IN4O8P — CID 171568369

About propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 171568369) has the molecular formula C22H28F2IN4O8P and a molecular weight of 672.36 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 171568369
• Molecular Formula: C22H28F2IN4O8P
• Molecular Weight: 672.36 g/mol
• Exact Mass: 672.07
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(CI)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H28F2IN4O8P/c1-12(2)35-20(31)13(3)28-38(33,37-14-7-5-4-6-8-14)34-11-22(10-25)17(30)16(24)19(36-22)29-9-15(23)18(26)27-21(29)32/h4-9,12-13,16-17,19,30H,10-11H2,1-3H3,(H,28,33)(H2,26,27,32)/t13-,16-,17-,19+,22+,38?/m0/s1
• InChIKey: FSGJJLDLEMTWRA-AUQOCVIJSA-N
• XLogP: 2.50
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.36
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 171568369) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(CI)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is FSGJJLDLEMTWRA-AUQOCVIJSA-N. The full InChI is InChI=1S/C22H28F2IN4O8P/c1-12(2)35-20(31)13(3)28-38(33,37-14-7-5-4-6-8-14)34-11-22(10-25)17(30)16(24)19(36-22)29-9-15(23)18(26)27-21(29)32/h4-9,12-13,16-17,19,30H,10-11H2,1-3H3,(H,28,33)(H2,26,27,32)/t13-,16-,17-,19+,22+,38?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 672.36 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 171568369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).