(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde

C18H28N4O4Si — CID 131743853

IUPAC(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](c2ccc3c(N)ncnn23)O[C@]1(C=O)CO
InChIInChI=1S/C18H28N4O4Si/c1-17(2,3)27(4,5)26-15-8-14(25-18(15,9-23)10-24)12-6-7-13-16(19)20-11-21-22(12)13/h6-7,9,11,14-15,24H,8,10H2,1-5H3,(H2,19,20,21)/t14-,15+,18-/m1/s1
InChIKeyXFIITMZXBXMARD-RVKKMQEKSA-N
MW392.53 g/mol
LogP2.09
Rot. Bonds5

About (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde

(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde (PubChem CID 131743853) has the molecular formula C18H28N4O4Si and a molecular weight of 392.53 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
PubChem CID131743853
Molecular FormulaC18H28N4O4Si
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](c2ccc3c(N)ncnn23)O[C@]1(C=O)CO
InChIInChI=1S/C18H28N4O4Si/c1-17(2,3)27(4,5)26-15-8-14(25-18(15,9-23)10-24)12-6-7-13-16(19)20-11-21-22(12)13/h6-7,9,11,14-15,24H,8,10H2,1-5H3,(H2,19,20,21)/t14-,15+,18-/m1/s1
InChIKeyXFIITMZXBXMARD-RVKKMQEKSA-N
XLogP2.09
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
(2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 57081332
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
(2S,3R,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4,5-dimethyloxolan-3-ol
CID 138598883
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate
CID 169174638
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;formonitrile;2-methylbutan-2-ol;bis(2-methylbutan-2-yl hydrogen carbonate);yttrium
CID 169174180
7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 174086681
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile
CID 166531208
[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
CID 169174473
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;ethane
CID 169174536
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142386433
7-[5-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 167227993

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The IUPAC name of (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde (CID 131743853) is (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The canonical SMILES for (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](c2ccc3c(N)ncnn23)O[C@]1(C=O)CO.
What is the InChIKey of (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The InChIKey is XFIITMZXBXMARD-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H28N4O4Si/c1-17(2,3)27(4,5)26-15-8-14(25-18(15,9-23)10-24)12-6-7-13-16(19)20-11-21-22(12)13/h6-7,9,11,14-15,24H,8,10H2,1-5H3,(H2,19,20,21)/t14-,15+,18-/m1/s1.
What are the key properties of (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde?
(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde has a molecular weight of 392.53 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carbaldehyde is sourced from PubChem (CID 131743853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).