S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate

C24H42N3O7PS — CID 91397501

About S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate

S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate (PubChem CID 91397501) has the molecular formula C24H42N3O7PS and a molecular weight of 547.66 g/mol. Its IUPAC name is S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate.

Molecular Properties

• Compound Name: S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate
• PubChem CID: 91397501
• Molecular Formula: C24H42N3O7PS
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.25
• IUPAC Name: S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate
• SMILES: CCC(=O)SCCOCCOP(OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CC)N(C(C)C)C(C)C
• InChI: InChI=1S/C24H42N3O7PS/c1-8-19-20(14-21(33-19)26-15-18(7)23(29)25-24(26)30)34-35(27(16(3)4)17(5)6)32-11-10-31-12-13-36-22(28)9-2/h15-17,19-21H,8-14H2,1-7H3,(H,25,29,30)
• InChIKey: LCBDGWCBYILEPB-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 112.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate?

The IUPAC name of S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate (CID 91397501) is S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate.

What is the SMILES notation for S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate?

The canonical SMILES for S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate is CCC(=O)SCCOCCOP(OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CC)N(C(C)C)C(C)C.

What is the InChIKey of S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate?

The InChIKey is LCBDGWCBYILEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N3O7PS/c1-8-19-20(14-21(33-19)26-15-18(7)23(29)25-24(26)30)34-35(27(16(3)4)17(5)6)32-11-10-31-12-13-36-22(28)9-2/h15-17,19-21H,8-14H2,1-7H3,(H,25,29,30).

What are the key properties of S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate?

S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate has a molecular weight of 547.66 g/mol, XLogP of 3.98, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate is sourced from PubChem (CID 91397501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).