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

C23H31N2O8PS — CID 167563108

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

propan-2-yl (2S)-3-[[(2R,4S,5R)-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 167563108) has the molecular formula C23H31N2O8PS and a molecular weight of 526.55 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2R,4S,5R)-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2R,4S,5R)-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 167563108
• Molecular Formula: C23H31N2O8PS
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.15
• IUPAC Name: propan-2-yl (2S)-3-[[(2R,4S,5R)-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](C)C1O)Oc1ccccc1
• InChI: InChI=1S/C23H31N2O8PS/c1-14(2)31-22(28)15(3)13-34(29,33-17-8-6-5-7-9-17)30-12-18-20(27)16(4)21(32-18)25-11-10-19(26)24-23(25)35/h5-11,14-16,18,20-21,27H,12-13H2,1-4H3,(H,24,26,35)/t15-,16+,18-,20?,21-,34?/m1/s1
• InChIKey: DXQCCSWXNRWJST-PRZMKAFRSA-N
• XLogP: 3.68
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	3.68
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-[[(2R,4S,5R)-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2R,4S,5R)-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 167563108) is propan-2-yl (2S)-3-[[(2R,4S,5R)-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

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

The canonical SMILES for propan-2-yl (2S)-3-[[(2R,4S,5R)-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](C)C1O)Oc1ccccc1.

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

The InChIKey is DXQCCSWXNRWJST-PRZMKAFRSA-N. The full InChI is InChI=1S/C23H31N2O8PS/c1-14(2)31-22(28)15(3)13-34(29,33-17-8-6-5-7-9-17)30-12-18-20(27)16(4)21(32-18)25-11-10-19(26)24-23(25)35/h5-11,14-16,18,20-21,27H,12-13H2,1-4H3,(H,24,26,35)/t15-,16+,18-,20?,21-,34?/m1/s1.

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

propan-2-yl (2S)-3-[[(2R,4S,5R)-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 526.55 g/mol, XLogP of 3.68, 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-[[(2R,4S,5R)-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 167563108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).