S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate

C25H41N4O6PS2 — CID 170209363

IUPACS-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCOC(CCc1ccc2c(N)ncnn12)COP(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C
InChIInChI=1S/C25H41N4O6PS2/c1-24(2,3)22(30)37-14-12-33-36(34-13-15-38-23(31)25(4,5)6)35-16-19(32-7)10-8-18-9-11-20-21(26)27-17-28-29(18)20/h9,11,17,19H,8,10,12-16H2,1-7H3,(H2,26,27,28)
InChIKeyZHNKYHZVZVCULH-UHFFFAOYSA-N
MW588.73 g/mol
LogP5.15
Rot. Bonds15

About S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 170209363) has the molecular formula C25H41N4O6PS2 and a molecular weight of 588.73 g/mol. Its IUPAC name is S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID170209363
Molecular FormulaC25H41N4O6PS2
Molecular Weight588.73 g/mol
Exact Mass588.22
IUPAC NameS-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCOC(CCc1ccc2c(N)ncnn12)COP(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C
InChIInChI=1S/C25H41N4O6PS2/c1-24(2,3)22(30)37-14-12-33-36(34-13-15-38-23(31)25(4,5)6)35-16-19(32-7)10-8-18-9-11-20-21(26)27-17-28-29(18)20/h9,11,17,19H,8,10,12-16H2,1-7H3,(H2,26,27,28)
InChIKeyZHNKYHZVZVCULH-UHFFFAOYSA-N
XLogP5.15
TPSA127.27 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate (CID 170209363) is S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate is COC(CCc1ccc2c(N)ncnn12)COP(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C.
What is the InChIKey of S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is ZHNKYHZVZVCULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N4O6PS2/c1-24(2,3)22(30)37-14-12-33-36(34-13-15-38-23(31)25(4,5)6)35-16-19(32-7)10-8-18-9-11-20-21(26)27-17-28-29(18)20/h9,11,17,19H,8,10,12-16H2,1-7H3,(H2,26,27,28).
What are the key properties of S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 588.73 g/mol, XLogP of 5.15, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 170209363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).