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

C30H51F3N3O9PS — CID 122449918

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

[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate (PubChem CID 122449918) has the molecular formula C30H51F3N3O9PS and a molecular weight of 719.80 g/mol. Its IUPAC name is [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate
• PubChem CID: 122449918
• Molecular Formula: C30H51F3N3O9PS
• Molecular Weight: 719.80 g/mol
• Exact Mass: 719.32
• IUPAC Name: [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate
• SMILES: [2H]C([2H])(OP(=O)(O)OC[C@@H](CCCCCCCCCCCCCCCC)NC(=O)C(F)(F)F)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O
• InChI: InChI=1S/C30H51F3N3O9PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34-26(39)30(31,32)33)20-43-46(41,42)44-21-23-25(38)29(2,40)27(45-23)36-19-18-24(37)35-28(36)47/h18-19,22-23,25,27,38,40H,3-17,20-21H2,1-2H3,(H,34,39)(H,41,42)(H,35,37,47)/t22-,23-,25+,27-,29?/m1/s1/i21D2
• InChIKey: ZWKLYRWKZSGWJZ-JKVXLPDLSA-N
• XLogP: 5.97
• TPSA: 172.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.80
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate (CID 122449918) is [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate.

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

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

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

The InChIKey is ZWKLYRWKZSGWJZ-JKVXLPDLSA-N. The full InChI is InChI=1S/C30H51F3N3O9PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34-26(39)30(31,32)33)20-43-46(41,42)44-21-23-25(38)29(2,40)27(45-23)36-19-18-24(37)35-28(36)47/h18-19,22-23,25,27,38,40H,3-17,20-21H2,1-2H3,(H,34,39)(H,41,42)(H,35,37,47)/t22-,23-,25+,27-,29?/m1/s1/i21D2.

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

[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate has a molecular weight of 719.80 g/mol, XLogP of 5.97, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate is sourced from PubChem (CID 122449918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).