[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C29H52N3O10PS — CID 122453742

About [(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 122453742) has the molecular formula C29H52N3O10PS and a molecular weight of 665.79 g/mol. Its IUPAC name is [(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 122453742
• Molecular Formula: C29H52N3O10PS
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.31
• IUPAC Name: [(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@](C)(O)C1O)NC(C)=O
• InChI: InChI=1S/C29H52N3O10PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-39-19-23(30-22(2)33)20-40-43(37,38)41-21-24-26(35)29(3,36)27(42-24)32-17-16-25(34)31-28(32)44/h16-17,23-24,26-27,35-36H,4-15,18-21H2,1-3H3,(H,30,33)(H,37,38)(H,31,34,44)/t23-,24+,26?,27+,29+/m0/s1
• InChIKey: NTHMAGSPJQCHDY-WBOGSLJOSA-N
• XLogP: 4.27
• TPSA: 181.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	4.27
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 [(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 122453742) is [(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is CCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@](C)(O)C1O)NC(C)=O.

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

The InChIKey is NTHMAGSPJQCHDY-WBOGSLJOSA-N. The full InChI is InChI=1S/C29H52N3O10PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-39-19-23(30-22(2)33)20-40-43(37,38)41-21-24-26(35)29(3,36)27(42-24)32-17-16-25(34)31-28(32)44/h16-17,23-24,26-27,35-36H,4-15,18-21H2,1-3H3,(H,30,33)(H,37,38)(H,31,34,44)/t23-,24+,26?,27+,29+/m0/s1.

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

[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 665.79 g/mol, XLogP of 4.27, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 122453742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).