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

C26H34ClN2O9PS — CID 160736523

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

cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate (PubChem CID 160736523) has the molecular formula C26H34ClN2O9PS and a molecular weight of 619.07 g/mol. Its IUPAC name is cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(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: cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
• PubChem CID: 160736523
• Molecular Formula: C26H34ClN2O9PS
• Molecular Weight: 619.07 g/mol
• Exact Mass: 618.15
• IUPAC Name: cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
• SMILES: [2H]C([2H])(O[P@](=O)(C[C@@H](C)C(=O)OC1CCCCC1)Oc1ccc(Cl)cc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O
• InChI: InChI=1S/C26H34ClN2O9PS/c1-16(23(32)36-18-6-4-3-5-7-18)15-39(34,38-19-10-8-17(27)9-11-19)35-14-20-22(31)26(2,33)24(37-20)29-13-12-21(30)28-25(29)40/h8-13,16,18,20,22,24,31,33H,3-7,14-15H2,1-2H3,(H,28,30,40)/t16-,20-,22+,24-,26?,39-/m1/s1/i14D2
• InChIKey: UCPRUHWFWVBKOW-ZMRNIQGTSA-N
• XLogP: 4.37
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.07
LogP ≤ 5	4.37
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 cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(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 cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate (CID 160736523) is cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(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 cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(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 cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate is [2H]C([2H])(O[P@](=O)(C[C@@H](C)C(=O)OC1CCCCC1)Oc1ccc(Cl)cc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.

What is the InChIKey of cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(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 UCPRUHWFWVBKOW-ZMRNIQGTSA-N. The full InChI is InChI=1S/C26H34ClN2O9PS/c1-16(23(32)36-18-6-4-3-5-7-18)15-39(34,38-19-10-8-17(27)9-11-19)35-14-20-22(31)26(2,33)24(37-20)29-13-12-21(30)28-25(29)40/h8-13,16,18,20,22,24,31,33H,3-7,14-15H2,1-2H3,(H,28,30,40)/t16-,20-,22+,24-,26?,39-/m1/s1/i14D2.

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

cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(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 619.07 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(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 160736523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).