propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C23H28F3N2O7PS2 — CID 161073568

About propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 161073568) has the molecular formula C23H28F3N2O7PS2 and a molecular weight of 596.59 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 161073568
• Molecular Formula: C23H28F3N2O7PS2
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.10
• IUPAC Name: propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@@]1(F)O[C@@H](n2ccc(=S)[nH]c2=S)C(F)(CF)[C@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H28F3N2O7PS2/c1-14(2)33-18(29)15(3)11-36(31,35-16-7-5-4-6-8-16)32-13-23(26)19(30)22(25,12-24)20(34-23)28-10-9-17(37)27-21(28)38/h4-10,14-15,19-20,30H,11-13H2,1-3H3,(H,27,37,38)/t15-,19-,20-,22?,23-,36?/m1/s1
• InChIKey: DSXVKKFQPWASQC-KKESYIJGSA-N
• XLogP: 5.38
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 161073568) is propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@@]1(F)O[C@@H](n2ccc(=S)[nH]c2=S)C(F)(CF)[C@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is DSXVKKFQPWASQC-KKESYIJGSA-N. The full InChI is InChI=1S/C23H28F3N2O7PS2/c1-14(2)33-18(29)15(3)11-36(31,35-16-7-5-4-6-8-16)32-13-23(26)19(30)22(25,12-24)20(34-23)28-10-9-17(37)27-21(28)38/h4-10,14-15,19-20,30H,11-13H2,1-3H3,(H,27,37,38)/t15-,19-,20-,22?,23-,36?/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 596.59 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(2S,3R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 161073568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).