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

C25H35FN5O6PS — CID 171781859

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

ethyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]-2-methylpropanoate (PubChem CID 171781859) has the molecular formula C25H35FN5O6PS and a molecular weight of 583.62 g/mol. Its IUPAC name is ethyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 171781859
• Molecular Formula: C25H35FN5O6PS
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.20
• IUPAC Name: ethyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)NP(=O)(OC[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1)N1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C25H35FN5O6PS/c1-4-35-23(32)25(2,3)29-38(34,30-12-10-18(11-13-30)17-8-6-5-7-9-17)36-15-21-37-20(16-39-21)31-14-19(26)22(27)28-24(31)33/h5-9,14,18,20-21H,4,10-13,15-16H2,1-3H3,(H,29,34)(H2,27,28,33)/t20-,21+,38?/m0/s1
• InChIKey: ZQUNQFFYNDSIDG-VQNDJHNJSA-N
• XLogP: 3.49
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]-2-methylpropanoate (CID 171781859) is ethyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]-2-methylpropanoate.

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

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

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

The InChIKey is ZQUNQFFYNDSIDG-VQNDJHNJSA-N. The full InChI is InChI=1S/C25H35FN5O6PS/c1-4-35-23(32)25(2,3)29-38(34,30-12-10-18(11-13-30)17-8-6-5-7-9-17)36-15-21-37-20(16-39-21)31-14-19(26)22(27)28-24(31)33/h5-9,14,18,20-21H,4,10-13,15-16H2,1-3H3,(H,29,34)(H2,27,28,33)/t20-,21+,38?/m0/s1.

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

ethyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 583.62 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-(4-phenylpiperidin-1-yl)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 171781859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).