cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate

C25H32ClN2O9PS — CID 157441853

About cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate

cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate (PubChem CID 157441853) has the molecular formula C25H32ClN2O9PS and a molecular weight of 603.03 g/mol. Its IUPAC name is cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
• PubChem CID: 157441853
• Molecular Formula: C25H32ClN2O9PS
• Molecular Weight: 603.03 g/mol
• Exact Mass: 602.13
• IUPAC Name: cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
• SMILES: C[C@H](C[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)Oc1ccc(Cl)cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C25H32ClN2O9PS/c1-15(22(31)35-17-5-3-4-6-17)14-38(33,37-18-9-7-16(26)8-10-18)34-13-19-21(30)25(2,32)23(36-19)28-12-11-20(29)27-24(28)39/h7-12,15,17,19,21,23,30,32H,3-6,13-14H2,1-2H3,(H,27,29,39)/t15-,19-,21+,23-,25?,38+/m1/s1
• InChIKey: IVIQGTPIJIRSOB-YHNNBVDOSA-N
• XLogP: 3.98
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.03
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate?

The IUPAC name of cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate (CID 157441853) is cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate.

What is the SMILES notation for cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate?

The canonical SMILES for cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate is C[C@H](C[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)Oc1ccc(Cl)cc1)C(=O)OC1CCCC1.

What is the InChIKey of cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate?

The InChIKey is IVIQGTPIJIRSOB-YHNNBVDOSA-N. The full InChI is InChI=1S/C25H32ClN2O9PS/c1-15(22(31)35-17-5-3-4-6-17)14-38(33,37-18-9-7-16(26)8-10-18)34-13-19-21(30)25(2,32)23(36-19)28-12-11-20(29)27-24(28)39/h7-12,15,17,19,21,23,30,32H,3-6,13-14H2,1-2H3,(H,27,29,39)/t15-,19-,21+,23-,25?,38+/m1/s1.

What are the key properties of cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate?

cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate has a molecular weight of 603.03 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 157441853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).