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

C11H13FN4O3 — CID 56947692

IUPAC(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)ccc12
InChIInChI=1S/C11H13FN4O3/c12-8-9(18)7(3-17)19-10(8)5-1-2-6-11(13)14-4-15-16(5)6/h1-2,4,7-10,17-18H,3H2,(H2,13,14,15)/t7-,8-,9-,10+/m1/s1
InChIKeyVFVKYAHCHWXNNT-KYXWUPHJSA-N
MW268.25 g/mol
LogP-0.56
Rot. Bonds2

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

(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 56947692) has the molecular formula C11H13FN4O3 and a molecular weight of 268.25 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID56947692
Molecular FormulaC11H13FN4O3
Molecular Weight268.25 g/mol
Exact Mass268.10
IUPAC Name(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)ccc12
InChIInChI=1S/C11H13FN4O3/c12-8-9(18)7(3-17)19-10(8)5-1-2-6-11(13)14-4-15-16(5)6/h1-2,4,7-10,17-18H,3H2,(H2,13,14,15)/t7-,8-,9-,10+/m1/s1
InChIKeyVFVKYAHCHWXNNT-KYXWUPHJSA-N
XLogP-0.56
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 56947692) is (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)ccc12.
What is the InChIKey of (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is VFVKYAHCHWXNNT-KYXWUPHJSA-N. The full InChI is InChI=1S/C11H13FN4O3/c12-8-9(18)7(3-17)19-10(8)5-1-2-6-11(13)14-4-15-16(5)6/h1-2,4,7-10,17-18H,3H2,(H2,13,14,15)/t7-,8-,9-,10+/m1/s1.
What are the key properties of (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 268.25 g/mol, XLogP of -0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 56947692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).