butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate

C26H37FN5O6PS — CID 171781860

About butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate

butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate (PubChem CID 171781860) has the molecular formula C26H37FN5O6PS and a molecular weight of 597.65 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate
• PubChem CID: 171781860
• Molecular Formula: C26H37FN5O6PS
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.22
• IUPAC Name: butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1)N1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C26H37FN5O6PS/c1-3-4-14-36-25(33)18(2)30-39(35,31-12-10-20(11-13-31)19-8-6-5-7-9-19)37-16-23-38-22(17-40-23)32-15-21(27)24(28)29-26(32)34/h5-9,15,18,20,22-23H,3-4,10-14,16-17H2,1-2H3,(H,30,35)(H2,28,29,34)/t18-,22-,23+,39?/m0/s1
• InChIKey: POEDVSCSIWUCTM-GGQBJFBLSA-N
• XLogP: 3.88
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate (CID 171781860) is butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1)N1CCC(c2ccccc2)CC1.

What is the InChIKey of butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate?

The InChIKey is POEDVSCSIWUCTM-GGQBJFBLSA-N. The full InChI is InChI=1S/C26H37FN5O6PS/c1-3-4-14-36-25(33)18(2)30-39(35,31-12-10-20(11-13-31)19-8-6-5-7-9-19)37-16-23-38-22(17-40-23)32-15-21(27)24(28)29-26(32)34/h5-9,15,18,20,22-23H,3-4,10-14,16-17H2,1-2H3,(H,30,35)(H2,28,29,34)/t18-,22-,23+,39?/m0/s1.

What are the key properties of butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate?

butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate has a molecular weight of 597.65 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]propanoate is sourced from PubChem (CID 171781860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).