[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate

C27H45F3N3O10PS — CID 165157527

About [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate

[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate (PubChem CID 165157527) has the molecular formula C27H45F3N3O10PS and a molecular weight of 691.70 g/mol. Its IUPAC name is [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate
• PubChem CID: 165157527
• Molecular Formula: C27H45F3N3O10PS
• Molecular Weight: 691.70 g/mol
• Exact Mass: 691.25
• IUPAC Name: [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCOCC(COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)NC(=O)C(F)(F)F
• InChI: InChI=1S/C27H45F3N3O10PS/c1-3-4-5-6-7-8-9-10-11-12-15-40-16-19(31-23(36)27(28,29)30)17-41-44(38,39)42-18-20-22(35)26(2,37)24(43-20)33-14-13-21(34)32-25(33)45/h13-14,19-20,22,24,35,37H,3-12,15-18H2,1-2H3,(H,31,36)(H,38,39)(H,32,34,45)/t19?,20-,22+,24-,26?/m1/s1
• InChIKey: FHPJNCDQDVOECK-CUNRLTSJSA-N
• XLogP: 4.03
• TPSA: 181.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate (CID 165157527) is [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate is CCCCCCCCCCCCOCC(COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)NC(=O)C(F)(F)F.

What is the InChIKey of [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate?

The InChIKey is FHPJNCDQDVOECK-CUNRLTSJSA-N. The full InChI is InChI=1S/C27H45F3N3O10PS/c1-3-4-5-6-7-8-9-10-11-12-15-40-16-19(31-23(36)27(28,29)30)17-41-44(38,39)42-18-20-22(35)26(2,37)24(43-20)33-14-13-21(34)32-25(33)45/h13-14,19-20,22,24,35,37H,3-12,15-18H2,1-2H3,(H,31,36)(H,38,39)(H,32,34,45)/t19?,20-,22+,24-,26?/m1/s1.

What are the key properties of [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate?

[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate has a molecular weight of 691.70 g/mol, XLogP of 4.03, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate is sourced from PubChem (CID 165157527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).