(2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

C14H16FN7O3 — CID 70927184

IUPAC(2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1c1cc(-c2cn[nH]n2)c2c(N)ncnn12
InChIInChI=1S/C14H16FN7O3/c1-14(15)11(24)9(4-23)25-12(14)8-2-6(7-3-18-21-20-7)10-13(16)17-5-19-22(8)10/h2-3,5,9,11-12,23-24H,4H2,1H3,(H2,16,17,19)(H,18,20,21)/t9-,11-,12+,14-/m1/s1
InChIKeyRDRGLCRIEJISKL-SGESHTKJSA-N
MW349.33 g/mol
LogP-0.38
Rot. Bonds3

About (2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

(2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 70927184) has the molecular formula C14H16FN7O3 and a molecular weight of 349.33 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID70927184
Molecular FormulaC14H16FN7O3
Molecular Weight349.33 g/mol
Exact Mass349.13
IUPAC Name(2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1c1cc(-c2cn[nH]n2)c2c(N)ncnn12
InChIInChI=1S/C14H16FN7O3/c1-14(15)11(24)9(4-23)25-12(14)8-2-6(7-3-18-21-20-7)10-13(16)17-5-19-22(8)10/h2-3,5,9,11-12,23-24H,4H2,1H3,(H2,16,17,19)(H,18,20,21)/t9-,11-,12+,14-/m1/s1
InChIKeyRDRGLCRIEJISKL-SGESHTKJSA-N
XLogP-0.38
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 70927184) is (2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1c1cc(-c2cn[nH]n2)c2c(N)ncnn12.
What is the InChIKey of (2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is RDRGLCRIEJISKL-SGESHTKJSA-N. The full InChI is InChI=1S/C14H16FN7O3/c1-14(15)11(24)9(4-23)25-12(14)8-2-6(7-3-18-21-20-7)10-13(16)17-5-19-22(8)10/h2-3,5,9,11-12,23-24H,4H2,1H3,(H2,16,17,19)(H,18,20,21)/t9-,11-,12+,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 349.33 g/mol, XLogP of -0.38, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 70927184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).