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

C23H30ClF2N4O8P — CID 130425835

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

propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 130425835) has the molecular formula C23H30ClF2N4O8P and a molecular weight of 594.94 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 130425835
• Molecular Formula: C23H30ClF2N4O8P
• Molecular Weight: 594.94 g/mol
• Exact Mass: 594.15
• IUPAC Name: propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@](Cl)(CF)C1O
• InChI: InChI=1S/C23H30ClF2N4O8P/c1-12(2)35-20(32)13(3)29-39(34,38-15-8-6-5-7-9-15)37-14(4)17-18(31)23(24,11-25)21(36-17)30-10-16(26)19(27)28-22(30)33/h5-10,12-14,17-18,21,31H,11H2,1-4H3,(H,29,34)(H2,27,28,33)/t13-,14+,17+,18?,21+,23+,39-/m0/s1
• InChIKey: SKJYNPGXIHDDSY-UZBQGIJRSA-N
• XLogP: 2.69
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.94
LogP ≤ 5	2.69
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-[[[(1R)-1-[(2S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (CID 130425835) is propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@](Cl)(CF)C1O.

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

The InChIKey is SKJYNPGXIHDDSY-UZBQGIJRSA-N. The full InChI is InChI=1S/C23H30ClF2N4O8P/c1-12(2)35-20(32)13(3)29-39(34,38-15-8-6-5-7-9-15)37-14(4)17-18(31)23(24,11-25)21(36-17)30-10-16(26)19(27)28-22(30)33/h5-10,12-14,17-18,21,31H,11H2,1-4H3,(H,29,34)(H2,27,28,33)/t13-,14+,17+,18?,21+,23+,39-/m0/s1.

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

propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 594.94 g/mol, XLogP of 2.69, 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-[[[(1R)-1-[(2S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130425835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).