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

C12H15FN4O3 — CID 58195120

IUPAC(2R,3R,4R,5S)-5-(4-aminopyrrolo[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]1c1ccc2c(N)ncnn12
InChIInChI=1S/C12H15FN4O3/c1-12(13)9(19)8(4-18)20-10(12)6-2-3-7-11(14)15-5-16-17(6)7/h2-3,5,8-10,18-19H,4H2,1H3,(H2,14,15,16)/t8-,9-,10+,12-/m1/s1
InChIKeyWFPQBZHJVRZUIC-MWGHHZFTSA-N
MW282.28 g/mol
LogP-0.17
Rot. Bonds2

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

(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 58195120) has the molecular formula C12H15FN4O3 and a molecular weight of 282.28 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)-4-methyloxolan-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)-4-methyloxolan-3-ol
PubChem CID58195120
Molecular FormulaC12H15FN4O3
Molecular Weight282.28 g/mol
Exact Mass282.11
IUPAC Name(2R,3R,4R,5S)-5-(4-aminopyrrolo[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]1c1ccc2c(N)ncnn12
InChIInChI=1S/C12H15FN4O3/c1-12(13)9(19)8(4-18)20-10(12)6-2-3-7-11(14)15-5-16-17(6)7/h2-3,5,8-10,18-19H,4H2,1H3,(H2,14,15,16)/t8-,9-,10+,12-/m1/s1
InChIKeyWFPQBZHJVRZUIC-MWGHHZFTSA-N
XLogP-0.17
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5S)-5-(4-aminopyrrolo[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-aminopyrrolo[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-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 58195120) is (2R,3R,4R,5S)-5-(4-aminopyrrolo[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-aminopyrrolo[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-aminopyrrolo[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]1c1ccc2c(N)ncnn12.
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)-4-methyloxolan-3-ol?
The InChIKey is WFPQBZHJVRZUIC-MWGHHZFTSA-N. The full InChI is InChI=1S/C12H15FN4O3/c1-12(13)9(19)8(4-18)20-10(12)6-2-3-7-11(14)15-5-16-17(6)7/h2-3,5,8-10,18-19H,4H2,1H3,(H2,14,15,16)/t8-,9-,10+,12-/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)-4-methyloxolan-3-ol?
(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 282.28 g/mol, XLogP of -0.17, 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)-4-methyloxolan-3-ol is sourced from PubChem (CID 58195120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).