[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate

C35H64N5O9PS — CID 57011188

About [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate (PubChem CID 57011188) has the molecular formula C35H64N5O9PS and a molecular weight of 761.96 g/mol. Its IUPAC name is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate.

Molecular Properties

• Compound Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate
• PubChem CID: 57011188
• Molecular Formula: C35H64N5O9PS
• Molecular Weight: 761.96 g/mol
• Exact Mass: 761.42
• IUPAC Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate
• SMILES: CCCCCCCCCCCCS(=O)C(CCCCCCC)C(C)OOP(=O)(OCCC)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C35H64N5O9PS/c1-6-9-11-13-14-15-16-17-19-21-24-51(44)32(22-20-18-12-10-7-2)29(5)48-49-50(43,45-23-8-3)46-27-31-30(38-39-36)25-33(47-31)40-26-28(4)34(41)37-35(40)42/h26,29-33H,6-25,27H2,1-5H3,(H,37,41,42)/t29?,30-,31+,32?,33+,50?,51?/m0/s1
• InChIKey: TWUNLJFHUMNWME-BVBPCPJFSA-N
• XLogP: 9.10
• TPSA: 183.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.96
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate?

The IUPAC name of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate (CID 57011188) is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate.

What is the SMILES notation for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate?

The canonical SMILES for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate is CCCCCCCCCCCCS(=O)C(CCCCCCC)C(C)OOP(=O)(OCCC)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-].

What is the InChIKey of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate?

The InChIKey is TWUNLJFHUMNWME-BVBPCPJFSA-N. The full InChI is InChI=1S/C35H64N5O9PS/c1-6-9-11-13-14-15-16-17-19-21-24-51(44)32(22-20-18-12-10-7-2)29(5)48-49-50(43,45-23-8-3)46-27-31-30(38-39-36)25-33(47-31)40-26-28(4)34(41)37-35(40)42/h26,29-33H,6-25,27H2,1-5H3,(H,37,41,42)/t29?,30-,31+,32?,33+,50?,51?/m0/s1.

What are the key properties of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate?

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate has a molecular weight of 761.96 g/mol, XLogP of 9.10, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-dodecylsulfinyldecan-2-yloxy propyl phosphate is sourced from PubChem (CID 57011188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).