benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

C25H27ClFN4O8P — CID 139452803

About benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 139452803) has the molecular formula C25H27ClFN4O8P and a molecular weight of 596.94 g/mol. Its IUPAC name is benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 139452803
• Molecular Formula: C25H27ClFN4O8P
• Molecular Weight: 596.94 g/mol
• Exact Mass: 596.12
• IUPAC Name: benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)C1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27ClFN4O8P/c1-15(24(33)36-13-16-5-3-2-4-6-16)30-40(35,39-18-9-7-17(26)8-10-18)37-14-19-22(32)21(27)23(38-19)31-12-11-20(28)29-25(31)34/h2-12,15,19,21-23,32H,13-14H2,1H3,(H,30,35)(H2,28,29,34)/t15-,19?,21?,22?,23?,40?/m0/s1
• InChIKey: ICNMTLSMDVNOMC-RNBKDXDKSA-N
• XLogP: 3.00
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.94
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
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 benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 139452803) is benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is C[C@H](NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)C1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is ICNMTLSMDVNOMC-RNBKDXDKSA-N. The full InChI is InChI=1S/C25H27ClFN4O8P/c1-15(24(33)36-13-16-5-3-2-4-6-16)30-40(35,39-18-9-7-17(26)8-10-18)37-14-19-22(32)21(27)23(38-19)31-12-11-20(28)29-25(31)34/h2-12,15,19,21-23,32H,13-14H2,1H3,(H,30,35)(H2,28,29,34)/t15-,19?,21?,22?,23?,40?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 596.94 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 139452803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).