[(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol

C11H12FN7O2 — CID 70927163

IUPAC[(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol
SMILES[N-]=[N+]=N[C@@]1(CO)CC[C@H](c2cc(F)c3c(N)ncnn23)O1
InChIInChI=1S/C11H12FN7O2/c12-6-3-7(19-9(6)10(13)15-5-16-19)8-1-2-11(4-20,21-8)17-18-14/h3,5,8,20H,1-2,4H2,(H2,13,15,16)/t8-,11+/m1/s1
InChIKeyIIMZZPOCOOHCRH-KCJUWKMLSA-N
MW293.26 g/mol
LogP1.30
Rot. Bonds3

About [(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol

[(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol (PubChem CID 70927163) has the molecular formula C11H12FN7O2 and a molecular weight of 293.26 g/mol. Its IUPAC name is [(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol
PubChem CID70927163
Molecular FormulaC11H12FN7O2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Name[(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol
SMILES[N-]=[N+]=N[C@@]1(CO)CC[C@H](c2cc(F)c3c(N)ncnn23)O1
InChIInChI=1S/C11H12FN7O2/c12-6-3-7(19-9(6)10(13)15-5-16-19)8-1-2-11(4-20,21-8)17-18-14/h3,5,8,20H,1-2,4H2,(H2,13,15,16)/t8-,11+/m1/s1
InChIKeyIIMZZPOCOOHCRH-KCJUWKMLSA-N
XLogP1.30
TPSA134.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
CID 173482677
(2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol
CID 89391419
(2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol
CID 71229232
(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 166808270
4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 70966115
(1R,3R,5R)-3-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-azido-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 174151043
(2R,3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 118060977
[[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134177490
[(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol
CID 59185504
[5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyloxolan-2-yl]methanol
CID 91301761
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70914673

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol?
The IUPAC name of [(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol (CID 70927163) is [(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol?
The canonical SMILES for [(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol is [N-]=[N+]=N[C@@]1(CO)CC[C@H](c2cc(F)c3c(N)ncnn23)O1.
What is the InChIKey of [(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol?
The InChIKey is IIMZZPOCOOHCRH-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H12FN7O2/c12-6-3-7(19-9(6)10(13)15-5-16-19)8-1-2-11(4-20,21-8)17-18-14/h3,5,8,20H,1-2,4H2,(H2,13,15,16)/t8-,11+/m1/s1.
What are the key properties of [(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol?
[(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol has a molecular weight of 293.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol is sourced from PubChem (CID 70927163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).