(2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C11H11F2N7O3 — CID 118060966

IUPAC(2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](c2ccc3c(N)nc(F)nn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H11F2N7O3/c12-6-7(23-11(3-21,8(6)22)18-19-15)4-1-2-5-9(14)16-10(13)17-20(4)5/h1-2,6-8,21-22H,3H2,(H2,14,16,17)/t6-,7-,8-,11+/m0/s1
InChIKeyMKYUZMCWFISYGU-CIOUSYIGSA-N
MW327.25 g/mol
LogP0.22
Rot. Bonds3

About (2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 118060966) has the molecular formula C11H11F2N7O3 and a molecular weight of 327.25 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID118060966
Molecular FormulaC11H11F2N7O3
Molecular Weight327.25 g/mol
Exact Mass327.09
IUPAC Name(2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](c2ccc3c(N)nc(F)nn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H11F2N7O3/c12-6-7(23-11(3-21,8(6)22)18-19-15)4-1-2-5-9(14)16-10(13)17-20(4)5/h1-2,6-8,21-22H,3H2,(H2,14,16,17)/t6-,7-,8-,11+/m0/s1
InChIKeyMKYUZMCWFISYGU-CIOUSYIGSA-N
XLogP0.22
TPSA154.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 50.22
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 118060966) is (2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is [N-]=[N+]=N[C@]1(CO)O[C@@H](c2ccc3c(N)nc(F)nn23)[C@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is MKYUZMCWFISYGU-CIOUSYIGSA-N. The full InChI is InChI=1S/C11H11F2N7O3/c12-6-7(23-11(3-21,8(6)22)18-19-15)4-1-2-5-9(14)16-10(13)17-20(4)5/h1-2,6-8,21-22H,3H2,(H2,14,16,17)/t6-,7-,8-,11+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 327.25 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 118060966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).