2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide

C25H44FN4O6PS2 — CID 129062337

About 2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide

2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide (PubChem CID 129062337) has the molecular formula C25H44FN4O6PS2 and a molecular weight of 611.76 g/mol. Its IUPAC name is 2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide
• PubChem CID: 129062337
• Molecular Formula: C25H44FN4O6PS2
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.25
• IUPAC Name: 2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide
• SMILES: [2H]CC1OC(n2ccc(=O)[nH]c2=O)C(F)C1OP(OCCCCSSC(C)(C)C(=O)N(C)C)N(C(C)C)C(C)C
• InChI: InChI=1S/C25H44FN4O6PS2/c1-16(2)30(17(3)4)37(34-14-10-11-15-38-39-25(6,7)23(32)28(8)9)36-21-18(5)35-22(20(21)26)29-13-12-19(31)27-24(29)33/h12-13,16-18,20-22H,10-11,14-15H2,1-9H3,(H,27,31,33)/i5D
• InChIKey: DHYLXASDIQCZKY-UICOGKGYSA-N
• XLogP: 4.57
• TPSA: 106.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	4.57
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide?

The IUPAC name of 2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide (CID 129062337) is 2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide.

What is the SMILES notation for 2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide?

The canonical SMILES for 2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide is [2H]CC1OC(n2ccc(=O)[nH]c2=O)C(F)C1OP(OCCCCSSC(C)(C)C(=O)N(C)C)N(C(C)C)C(C)C.

What is the InChIKey of 2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide?

The InChIKey is DHYLXASDIQCZKY-UICOGKGYSA-N. The full InChI is InChI=1S/C25H44FN4O6PS2/c1-16(2)30(17(3)4)37(34-14-10-11-15-38-39-25(6,7)23(32)28(8)9)36-21-18(5)35-22(20(21)26)29-13-12-19(31)27-24(29)33/h12-13,16-18,20-22H,10-11,14-15H2,1-9H3,(H,27,31,33)/i5D.

What are the key properties of 2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide?

2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide has a molecular weight of 611.76 g/mol, XLogP of 4.57, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide is sourced from PubChem (CID 129062337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).