S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C24H39BrN3O10PS2 — CID 23518361

About S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 23518361) has the molecular formula C24H39BrN3O10PS2 and a molecular weight of 704.60 g/mol. Its IUPAC name is S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 23518361
• Molecular Formula: C24H39BrN3O10PS2
• Molecular Weight: 704.60 g/mol
• Exact Mass: 703.10
• IUPAC Name: S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: COC1C(O)C(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)OC1n1cc(Br)c(N)nc1=O
• InChI: InChI=1S/C24H39BrN3O10PS2/c1-23(2,3)20(30)40-10-8-35-39(33,36-9-11-41-21(31)24(4,5)6)37-13-15-16(29)17(34-7)19(38-15)28-12-14(25)18(26)27-22(28)32/h12,15-17,19,29H,8-11,13H2,1-7H3,(H2,26,27,32)
• InChIKey: DAVBLNKOQXBYLM-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 178.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.60
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 23518361) is S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is COC1C(O)C(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)OC1n1cc(Br)c(N)nc1=O.

What is the InChIKey of S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The InChIKey is DAVBLNKOQXBYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BrN3O10PS2/c1-23(2,3)20(30)40-10-8-35-39(33,36-9-11-41-21(31)24(4,5)6)37-13-15-16(29)17(34-7)19(38-15)28-12-14(25)18(26)27-22(28)32/h12,15-17,19,29H,8-11,13H2,1-7H3,(H2,26,27,32).

What are the key properties of S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 704.60 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 23518361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).