(4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C27H29F2N2O7PS — CID 157141602

About (4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

(4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 157141602) has the molecular formula C27H29F2N2O7PS and a molecular weight of 594.57 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: (4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 157141602
• Molecular Formula: C27H29F2N2O7PS
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.14
• IUPAC Name: (4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: Cc1ccn([C@@H]2S[C@H](COP(=O)(C[C@@H](C)C(=O)OCc3ccc(F)cc3)Oc3ccccc3)[C@@H](O)[C@@H]2F)c(=O)n1
• InChI: InChI=1S/C27H29F2N2O7PS/c1-17(26(33)36-14-19-8-10-20(28)11-9-19)16-39(35,38-21-6-4-3-5-7-21)37-15-22-24(32)23(29)25(40-22)31-13-12-18(2)30-27(31)34/h3-13,17,22-25,32H,14-16H2,1-2H3/t17-,22-,23+,24-,25-,39?/m1/s1
• InChIKey: MSQVTZWNIQLFOC-KYGHYKKASA-N
• XLogP: 4.67
• TPSA: 116.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
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 (4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of (4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 157141602) is (4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for (4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for (4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is Cc1ccn([C@@H]2S[C@H](COP(=O)(C[C@@H](C)C(=O)OCc3ccc(F)cc3)Oc3ccccc3)[C@@H](O)[C@@H]2F)c(=O)n1.

What is the InChIKey of (4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is MSQVTZWNIQLFOC-KYGHYKKASA-N. The full InChI is InChI=1S/C27H29F2N2O7PS/c1-17(26(33)36-14-19-8-10-20(28)11-9-19)16-39(35,38-21-6-4-3-5-7-21)37-15-22-24(32)23(29)25(40-22)31-13-12-18(2)30-27(31)34/h3-13,17,22-25,32H,14-16H2,1-2H3/t17-,22-,23+,24-,25-,39?/m1/s1.

What are the key properties of (4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

(4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 594.57 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)methyl (2S)-3-[[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 157141602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).