2,2-dimethylpropyl (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

C25H34ClN2O9PS — CID 159104627

About 2,2-dimethylpropyl (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

2,2-dimethylpropyl (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 159104627) has the molecular formula C25H34ClN2O9PS and a molecular weight of 605.05 g/mol. Its IUPAC name is 2,2-dimethylpropyl (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: 2,2-dimethylpropyl (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: 159104627
• Molecular Formula: C25H34ClN2O9PS
• Molecular Weight: 605.05 g/mol
• Exact Mass: 604.14
• IUPAC Name: 2,2-dimethylpropyl (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](CP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)Oc1ccc(Cl)cc1)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C25H34ClN2O9PS/c1-15(21(31)34-14-24(2,3)4)13-38(33,37-17-8-6-16(26)7-9-17)35-12-18-20(30)25(5,32)22(36-18)28-11-10-19(29)27-23(28)39/h6-11,15,18,20,22,30,32H,12-14H2,1-5H3,(H,27,29,39)/t15-,18-,20+,22-,25?,38?/m1/s1
• InChIKey: AAPPTVHLHZUCMW-MIUCQXGVSA-N
• XLogP: 4.08
• 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	605.05
LogP ≤ 5	4.08
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 2,2-dimethylpropyl (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 2,2-dimethylpropyl (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 159104627) is 2,2-dimethylpropyl (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 2,2-dimethylpropyl (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 2,2-dimethylpropyl (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](CP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)Oc1ccc(Cl)cc1)C(=O)OCC(C)(C)C.

What is the InChIKey of 2,2-dimethylpropyl (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 AAPPTVHLHZUCMW-MIUCQXGVSA-N. The full InChI is InChI=1S/C25H34ClN2O9PS/c1-15(21(31)34-14-24(2,3)4)13-38(33,37-17-8-6-16(26)7-9-17)35-12-18-20(30)25(5,32)22(36-18)28-11-10-19(29)27-23(28)39/h6-11,15,18,20,22,30,32H,12-14H2,1-5H3,(H,27,29,39)/t15-,18-,20+,22-,25?,38?/m1/s1.

What are the key properties of 2,2-dimethylpropyl (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?

2,2-dimethylpropyl (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 605.05 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (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 159104627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).