propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C21H27ClFN4O7PS — CID 118126774

About propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 118126774) has the molecular formula C21H27ClFN4O7PS and a molecular weight of 564.96 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 118126774
• Molecular Formula: C21H27ClFN4O7PS
• Molecular Weight: 564.96 g/mol
• Exact Mass: 564.10
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=S)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C21H27ClFN4O7PS/c1-12(2)32-18(29)13(3)26-35(36,34-14-7-5-4-6-8-14)31-11-15-17(28)21(22,23)19(33-15)27-10-9-16(24)25-20(27)30/h4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,26,36)(H2,24,25,30)/t13-,15+,17+,19+,21+,35+/m0/s1
• InChIKey: FQRSLVJGHQBXOA-KZUUHAHDSA-N
• XLogP: 2.24
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.96
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 118126774) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=S)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is FQRSLVJGHQBXOA-KZUUHAHDSA-N. The full InChI is InChI=1S/C21H27ClFN4O7PS/c1-12(2)32-18(29)13(3)26-35(36,34-14-7-5-4-6-8-14)31-11-15-17(28)21(22,23)19(33-15)27-10-9-16(24)25-20(27)30/h4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,26,36)(H2,24,25,30)/t13-,15+,17+,19+,21+,35+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 564.96 g/mol, XLogP of 2.24, 10 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-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118126774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).