[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate

C24H42N5O8PS — CID 71058335

About [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate

[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate (PubChem CID 71058335) has the molecular formula C24H42N5O8PS and a molecular weight of 591.67 g/mol. Its IUPAC name is [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate
• PubChem CID: 71058335
• Molecular Formula: C24H42N5O8PS
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.25
• IUPAC Name: [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate
• SMILES: CCCCCCCCC(C)OC(COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])CSC
• InChI: InChI=1S/C24H42N5O8PS/c1-5-6-7-8-9-10-11-18(3)36-19(16-39-4)14-34-38(32,33)35-15-21-20(27-28-25)12-22(37-21)29-13-17(2)23(30)26-24(29)31/h13,18-22H,5-12,14-16H2,1-4H3,(H,32,33)(H,26,30,31)
• InChIKey: MZHJCIVOHAHHMI-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 177.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate?

The IUPAC name of [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate (CID 71058335) is [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate.

What is the SMILES notation for [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate?

The canonical SMILES for [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate is CCCCCCCCC(C)OC(COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])CSC.

What is the InChIKey of [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate?

The InChIKey is MZHJCIVOHAHHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N5O8PS/c1-5-6-7-8-9-10-11-18(3)36-19(16-39-4)14-34-38(32,33)35-15-21-20(27-28-25)12-22(37-21)29-13-17(2)23(30)26-24(29)31/h13,18-22H,5-12,14-16H2,1-4H3,(H,32,33)(H,26,30,31).

What are the key properties of [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate?

[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate has a molecular weight of 591.67 g/mol, XLogP of 4.83, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate is sourced from PubChem (CID 71058335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).