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

C24H31F3N3O8P — CID 161154072

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

propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 161154072) has the molecular formula C24H31F3N3O8P and a molecular weight of 577.49 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 161154072
• Molecular Formula: C24H31F3N3O8P
• Molecular Weight: 577.49 g/mol
• Exact Mass: 577.18
• IUPAC Name: propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)CP(=O)(Oc1ccccc1)O[C@H](C)[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)C(F)(CF)[C@H]1O
• InChI: InChI=1S/C24H31F3N3O8P/c1-13(2)35-21(32)14(3)11-39(34,38-16-8-6-5-7-9-16)37-15(4)18-19(31)24(27,12-25)22(36-18)30-10-17(26)20(28)29-23(30)33/h5-10,13-15,18-19,22,31H,11-12H2,1-4H3,(H2,28,29,33)/t14-,15-,18-,19+,22-,24?,39?/m1/s1
• InChIKey: QDQIMYSDPICJMC-AHPBFAKJSA-N
• XLogP: 3.17
• TPSA: 152.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 161154072) is propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

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

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

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

The InChIKey is QDQIMYSDPICJMC-AHPBFAKJSA-N. The full InChI is InChI=1S/C24H31F3N3O8P/c1-13(2)35-21(32)14(3)11-39(34,38-16-8-6-5-7-9-16)37-15(4)18-19(31)24(27,12-25)22(36-18)30-10-17(26)20(28)29-23(30)33/h5-10,13-15,18-19,22,31H,11-12H2,1-4H3,(H2,28,29,33)/t14-,15-,18-,19+,22-,24?,39?/m1/s1.

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

propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 577.49 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 161154072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).