4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid

C11H11N7O4 — CID 173482677

IUPAC4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILES[N-]=[N+]=N[C@@]1(O)CC[C@H](c2cc(C(=O)O)c3c(N)ncnn23)O1
InChIInChI=1S/C11H11N7O4/c12-9-8-5(10(19)20)3-6(18(8)15-4-14-9)7-1-2-11(21,22-7)16-17-13/h3-4,7,21H,1-2H2,(H,19,20)(H2,12,14,15)/t7-,11-/m1/s1
InChIKeyMBKNJQHHVVKFBN-RDDDGLTNSA-N
MW305.25 g/mol
LogP0.82
Rot. Bonds3

About 4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid

4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (PubChem CID 173482677) has the molecular formula C11H11N7O4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
PubChem CID173482677
Molecular FormulaC11H11N7O4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILES[N-]=[N+]=N[C@@]1(O)CC[C@H](c2cc(C(=O)O)c3c(N)ncnn23)O1
InChIInChI=1S/C11H11N7O4/c12-9-8-5(10(19)20)3-6(18(8)15-4-14-9)7-1-2-11(21,22-7)16-17-13/h3-4,7,21H,1-2H2,(H,19,20)(H2,12,14,15)/t7-,11-/m1/s1
InChIKeyMBKNJQHHVVKFBN-RDDDGLTNSA-N
XLogP0.82
TPSA171.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.82
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol
CID 70927163
(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
4-amino-7-[(2S,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
CID 70927176
(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
[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
(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
4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 25001551
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl hydrogen carbonate;oxolane
CID 169175006
[(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-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
[[(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 4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The IUPAC name of 4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (CID 173482677) is 4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.
What is the SMILES notation for 4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The canonical SMILES for 4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is [N-]=[N+]=N[C@@]1(O)CC[C@H](c2cc(C(=O)O)c3c(N)ncnn23)O1.
What is the InChIKey of 4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The InChIKey is MBKNJQHHVVKFBN-RDDDGLTNSA-N. The full InChI is InChI=1S/C11H11N7O4/c12-9-8-5(10(19)20)3-6(18(8)15-4-14-9)7-1-2-11(21,22-7)16-17-13/h3-4,7,21H,1-2H2,(H,19,20)(H2,12,14,15)/t7-,11-/m1/s1.
What are the key properties of 4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid has a molecular weight of 305.25 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is sourced from PubChem (CID 173482677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).