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

C25H41N4O7PS2 — CID 138739729

IUPACS-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCOC(CCc1ccc2c(N)ncnn12)COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C
InChIInChI=1S/C25H41N4O7PS2/c1-24(2,3)22(30)38-14-12-34-37(32,35-13-15-39-23(31)25(4,5)6)36-16-19(33-7)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)
InChIKeyNQKLYPMMPUPRIJ-UHFFFAOYSA-N
MW604.73 g/mol
LogP5.03
Rot. Bonds15

About S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]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]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 138739729) has the molecular formula C25H41N4O7PS2 and a molecular weight of 604.73 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]phosphoryl]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]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID138739729
Molecular FormulaC25H41N4O7PS2
Molecular Weight604.73 g/mol
Exact Mass604.22
IUPAC NameS-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCOC(CCc1ccc2c(N)ncnn12)COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C
InChIInChI=1S/C25H41N4O7PS2/c1-24(2,3)22(30)38-14-12-34-37(32,35-13-15-39-23(31)25(4,5)6)36-16-19(33-7)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)
InChIKeyNQKLYPMMPUPRIJ-UHFFFAOYSA-N
XLogP5.03
TPSA144.34 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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

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Related Compounds

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
S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 155278853
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane
CID 169174496
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate
CID 169174457
acetylene;4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutan-1-ol
CID 145074462
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium
CID 163882768
S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 123718178
acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile
CID 176947785
methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate
CID 166913945
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid
CID 172567764
methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol
CID 156835895
S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 123341411

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]phosphoryl]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]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 138739729) is S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]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]phosphoryl]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]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is COC(CCc1ccc2c(N)ncnn12)COP(=O)(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]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is NQKLYPMMPUPRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N4O7PS2/c1-24(2,3)22(30)38-14-12-34-37(32,35-13-15-39-23(31)25(4,5)6)36-16-19(33-7)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]phosphoryl]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]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 604.73 g/mol, XLogP of 5.03, 15 rotatable bonds, 1 hydrogen bond donors, and 13 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]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 138739729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).