(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

C11H10IN7O3 — CID 174151043

IUPAC(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
SMILES[N-]=[N+]=N[C@]12O[C@@H](c3cc(I)c4c(N)ncnn34)C[C@@]1(O)C2O
InChIInChI=1S/C11H10IN7O3/c12-4-1-5(19-7(4)8(13)15-3-16-19)6-2-10(21)9(20)11(10,22-6)17-18-14/h1,3,6,9,20-21H,2H2,(H2,13,15,16)/t6-,9?,10-,11-/m1/s1
InChIKeyFNWOWJCDNRGDBA-FCPLBOMLSA-N
MW415.15 g/mol
LogP0.49
Rot. Bonds2

About (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

(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 (PubChem CID 174151043) has the molecular formula C11H10IN7O3 and a molecular weight of 415.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174151043
Molecular FormulaC11H10IN7O3
Molecular Weight415.15 g/mol
Exact Mass414.99
IUPAC Name(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
SMILES[N-]=[N+]=N[C@]12O[C@@H](c3cc(I)c4c(N)ncnn34)C[C@@]1(O)C2O
InChIInChI=1S/C11H10IN7O3/c12-4-1-5(19-7(4)8(13)15-3-16-19)6-2-10(21)9(20)11(10,22-6)17-18-14/h1,3,6,9,20-21H,2H2,(H2,13,15,16)/t6-,9?,10-,11-/m1/s1
InChIKeyFNWOWJCDNRGDBA-FCPLBOMLSA-N
XLogP0.49
TPSA154.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol
CID 70927163
(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
(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile
CID 131965776
(1R,3R,5R)-3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1-ethynyl-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 131965860
[(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
[[(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
(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
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 74222476
5-methyl-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 166973341
(2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 25000918

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [N-]=[N+]=N[C@]12O[C@@H](c3cc(I)c4c(N)ncnn34)C[C@@]1(O)C2O.
What is the InChIKey of (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?
The InChIKey is FNWOWJCDNRGDBA-FCPLBOMLSA-N. The full InChI is InChI=1S/C11H10IN7O3/c12-4-1-5(19-7(4)8(13)15-3-16-19)6-2-10(21)9(20)11(10,22-6)17-18-14/h1,3,6,9,20-21H,2H2,(H2,13,15,16)/t6-,9?,10-,11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.15 g/mol, XLogP of 0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174151043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).