[(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C36H67N2O8PS — CID 145484359

About [(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 145484359) has the molecular formula C36H67N2O8PS and a molecular weight of 718.98 g/mol. Its IUPAC name is [(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 145484359
• Molecular Formula: C36H67N2O8PS
• Molecular Weight: 718.98 g/mol
• Exact Mass: 718.44
• IUPAC Name: [(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCSC[C@H](COP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1C)OCCCCCCCCCC
• InChI: InChI=1S/C36H67N2O8PS/c1-5-7-9-11-13-15-16-18-20-22-24-48-29-32(43-23-21-19-17-14-12-10-8-6-2)27-44-47(41,42)45-28-33-30(3)25-34(46-33)38-26-31(4)35(39)37-36(38)40/h26,30,32-34H,5-25,27-29H2,1-4H3,(H,41,42)(H,37,39,40)/t30-,32-,33+,34+/m0/s1
• InChIKey: KMKJJYADWHWGIU-GFOUJFQOSA-N
• XLogP: 9.08
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.98
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 145484359) is [(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is CCCCCCCCCCCCSC[C@H](COP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1C)OCCCCCCCCCC.

What is the InChIKey of [(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is KMKJJYADWHWGIU-GFOUJFQOSA-N. The full InChI is InChI=1S/C36H67N2O8PS/c1-5-7-9-11-13-15-16-18-20-22-24-48-29-32(43-23-21-19-17-14-12-10-8-6-2)27-44-47(41,42)45-28-33-30(3)25-34(46-33)38-26-31(4)35(39)37-36(38)40/h26,30,32-34H,5-25,27-29H2,1-4H3,(H,41,42)(H,37,39,40)/t30-,32-,33+,34+/m0/s1.

What are the key properties of [(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

[(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 718.98 g/mol, XLogP of 9.08, 30 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-decoxy-3-dodecylsulfanylpropyl] [(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 145484359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).