[(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate

C13H13FIN7O3 — CID 138584207

IUPAC[(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](F)[C@H](c2ccc3c(N)ncnn23)O[C@@]1(CI)N=[N+]=[N-]
InChIInChI=1S/C13H13FIN7O3/c1-6(23)24-11-9(14)10(25-13(11,4-15)20-21-17)7-2-3-8-12(16)18-5-19-22(7)8/h2-3,5,9-11H,4H2,1H3,(H2,16,18,19)/t9-,10-,11-,13+/m0/s1
InChIKeyFOZKQCMPIAHPHE-MRBYEJRBSA-N
MW461.20 g/mol
LogP2.09
Rot. Bonds4

About [(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate

[(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate (PubChem CID 138584207) has the molecular formula C13H13FIN7O3 and a molecular weight of 461.20 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate
PubChem CID138584207
Molecular FormulaC13H13FIN7O3
Molecular Weight461.20 g/mol
Exact Mass461.01
IUPAC Name[(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](F)[C@H](c2ccc3c(N)ncnn23)O[C@@]1(CI)N=[N+]=[N-]
InChIInChI=1S/C13H13FIN7O3/c1-6(23)24-11-9(14)10(25-13(11,4-15)20-21-17)7-2-3-8-12(16)18-5-19-22(7)8/h2-3,5,9-11H,4H2,1H3,(H2,16,18,19)/t9-,10-,11-,13+/m0/s1
InChIKeyFOZKQCMPIAHPHE-MRBYEJRBSA-N
XLogP2.09
TPSA140.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate with MolForge

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Related Compounds

N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 159091008
(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
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-methylidyneazanium
CID 170234846
ethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835933
(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 134177353
[(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
[(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate
CID 170002683
(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol
CID 118068928
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate
CID 167081646
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate
CID 170202847
[[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate (CID 138584207) is [(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](F)[C@H](c2ccc3c(N)ncnn23)O[C@@]1(CI)N=[N+]=[N-].
What is the InChIKey of [(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate?
The InChIKey is FOZKQCMPIAHPHE-MRBYEJRBSA-N. The full InChI is InChI=1S/C13H13FIN7O3/c1-6(23)24-11-9(14)10(25-13(11,4-15)20-21-17)7-2-3-8-12(16)18-5-19-22(7)8/h2-3,5,9-11H,4H2,1H3,(H2,16,18,19)/t9-,10-,11-,13+/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate?
[(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate has a molecular weight of 461.20 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 138584207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).