propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C23H30ClN2O8PS — CID 157361136

About propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 157361136) has the molecular formula C23H30ClN2O8PS and a molecular weight of 560.99 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 157361136
• Molecular Formula: C23H30ClN2O8PS
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.11
• IUPAC Name: propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: Cc1cn([C@H]2O[C@@H](CO[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2Cl)c(=S)[nH]c1=O
• InChI: InChI=1S/C23H30ClN2O8PS/c1-13(2)32-22(29)15(4)12-35(30,34-16-8-6-5-7-9-16)31-11-17-19(27)18(24)21(33-17)26-10-14(3)20(28)25-23(26)36/h5-10,13,15,17-19,21,27H,11-12H2,1-4H3,(H,25,28,36)/t15-,17+,18-,19?,21+,35-/m1/s1
• InChIKey: NIUGOWJTCVJZNX-CNRRUKEQSA-N
• XLogP: 3.96
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 157361136) is propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is Cc1cn([C@H]2O[C@@H](CO[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)C(O)[C@H]2Cl)c(=S)[nH]c1=O.

What is the InChIKey of propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is NIUGOWJTCVJZNX-CNRRUKEQSA-N. The full InChI is InChI=1S/C23H30ClN2O8PS/c1-13(2)32-22(29)15(4)12-35(30,34-16-8-6-5-7-9-16)31-11-17-19(27)18(24)21(33-17)26-10-14(3)20(28)25-23(26)36/h5-10,13,15,17-19,21,27H,11-12H2,1-4H3,(H,25,28,36)/t15-,17+,18-,19?,21+,35-/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 560.99 g/mol, XLogP of 3.96, 10 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,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 157361136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).