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

C13H15FN4O5 — CID 70927176

IUPAC4-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
SMILESC[C@@]1(O)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(=O)O)c2c(N)ncnn12
InChIInChI=1S/C13H15FN4O5/c1-13(22)9(14)7(3-19)23-10(13)6-2-5(12(20)21)8-11(15)16-4-17-18(6)8/h2,4,7,9-10,19,22H,3H2,1H3,(H,20,21)(H2,15,16,17)/t7-,9-,10+,13-/m1/s1
InChIKeyUHEGNGPZXVZTOV-SQFXPHBZSA-N
MW326.28 g/mol
LogP-0.47
Rot. Bonds3

About 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

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 (PubChem CID 70927176) has the molecular formula C13H15FN4O5 and a molecular weight of 326.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID70927176
Molecular FormulaC13H15FN4O5
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name4-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
SMILESC[C@@]1(O)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(=O)O)c2c(N)ncnn12
InChIInChI=1S/C13H15FN4O5/c1-13(22)9(14)7(3-19)23-10(13)6-2-5(12(20)21)8-11(15)16-4-17-18(6)8/h2,4,7,9-10,19,22H,3H2,1H3,(H,20,21)(H2,15,16,17)/t7-,9-,10+,13-/m1/s1
InChIKeyUHEGNGPZXVZTOV-SQFXPHBZSA-N
XLogP-0.47
TPSA143.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(O)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(=O)O)c2c(N)ncnn12.
What is the InChIKey of 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?
The InChIKey is UHEGNGPZXVZTOV-SQFXPHBZSA-N. The full InChI is InChI=1S/C13H15FN4O5/c1-13(22)9(14)7(3-19)23-10(13)6-2-5(12(20)21)8-11(15)16-4-17-18(6)8/h2,4,7,9-10,19,22H,3H2,1H3,(H,20,21)(H2,15,16,17)/t7-,9-,10+,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 326.28 g/mol, XLogP of -0.47, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70927176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).