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

C29H49F3N3O10PS — CID 122449894

About [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2R)-3-tetradecoxy-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 [(2R)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate (PubChem CID 122449894) has the molecular formula C29H49F3N3O10PS and a molecular weight of 719.76 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 [(2R)-3-tetradecoxy-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 [(2R)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate
• PubChem CID: 122449894
• Molecular Formula: C29H49F3N3O10PS
• Molecular Weight: 719.76 g/mol
• Exact Mass: 719.28
• IUPAC Name: [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2R)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCOC[C@H](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/C29H49F3N3O10PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-42-18-21(33-25(38)29(30,31)32)19-43-46(40,41)44-20-22-24(37)28(2,39)26(45-22)35-16-15-23(36)34-27(35)47/h15-16,21-22,24,26,37,39H,3-14,17-20H2,1-2H3,(H,33,38)(H,40,41)(H,34,36,47)/t21-,22-,24+,26-,28?/m1/s1
• InChIKey: ODKOFXNFGBVCKA-UVKVDMPWSA-N
• XLogP: 4.81
• TPSA: 181.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.76
LogP ≤ 5	4.81
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 [(2R)-3-tetradecoxy-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 [(2R)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate (CID 122449894) is [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2R)-3-tetradecoxy-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 [(2R)-3-tetradecoxy-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 [(2R)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate is CCCCCCCCCCCCCCOC[C@H](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 [(2R)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate?

The InChIKey is ODKOFXNFGBVCKA-UVKVDMPWSA-N. The full InChI is InChI=1S/C29H49F3N3O10PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-42-18-21(33-25(38)29(30,31)32)19-43-46(40,41)44-20-22-24(37)28(2,39)26(45-22)35-16-15-23(36)34-27(35)47/h15-16,21-22,24,26,37,39H,3-14,17-20H2,1-2H3,(H,33,38)(H,40,41)(H,34,36,47)/t21-,22-,24+,26-,28?/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 [(2R)-3-tetradecoxy-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 [(2R)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate has a molecular weight of 719.76 g/mol, XLogP of 4.81, 23 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 [(2R)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate is sourced from PubChem (CID 122449894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).