propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

C22H32FN4O9P — CID 134267338

About propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 134267338) has the molecular formula C22H32FN4O9P and a molecular weight of 546.49 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 134267338
• Molecular Formula: C22H32FN4O9P
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@](F)(O[C@H](CO)n1ccc(N)nc1=O)[C@H](C)O)Oc1ccccc1
• InChI: InChI=1S/C22H32FN4O9P/c1-14(2)34-20(30)15(3)26-37(32,36-17-8-6-5-7-9-17)33-13-22(23,16(4)29)35-19(12-28)27-11-10-18(24)25-21(27)31/h5-11,14-16,19,28-29H,12-13H2,1-4H3,(H,26,32)(H2,24,25,31)/t15-,16-,19+,22+,37?/m0/s1
• InChIKey: UUUWCVFTDKGLKV-LFUIUNJISA-N
• XLogP: 1.51
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 134267338) is propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@](F)(O[C@H](CO)n1ccc(N)nc1=O)[C@H](C)O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UUUWCVFTDKGLKV-LFUIUNJISA-N. The full InChI is InChI=1S/C22H32FN4O9P/c1-14(2)34-20(30)15(3)26-37(32,36-17-8-6-5-7-9-17)33-13-22(23,16(4)29)35-19(12-28)27-11-10-18(24)25-21(27)31/h5-11,14-16,19,28-29H,12-13H2,1-4H3,(H,26,32)(H2,24,25,31)/t15-,16-,19+,22+,37?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 546.49 g/mol, XLogP of 1.51, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134267338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).