4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid

C14H17FN4O4 — CID 59185490

IUPAC4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(=O)O)c3c(N)ncnn23)[C@]1(C)F
InChIInChI=1S/C14H17FN4O4/c1-6-9(4-20)23-11(14(6,2)15)8-3-7(13(21)22)10-12(16)17-5-18-19(8)10/h3,5-6,9,11,20H,4H2,1-2H3,(H,21,22)(H2,16,17,18)/t6-,9-,11+,14-/m1/s1
InChIKeyRMYUYKQQKRGXBY-MYWAELARSA-N
MW324.31 g/mol
LogP0.81
Rot. Bonds3

About 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid

4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (PubChem CID 59185490) has the molecular formula C14H17FN4O4 and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
PubChem CID59185490
Molecular FormulaC14H17FN4O4
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(=O)O)c3c(N)ncnn23)[C@]1(C)F
InChIInChI=1S/C14H17FN4O4/c1-6-9(4-20)23-11(14(6,2)15)8-3-7(13(21)22)10-12(16)17-5-18-19(8)10/h3,5-6,9,11,20H,4H2,1-2H3,(H,21,22)(H2,16,17,18)/t6-,9-,11+,14-/m1/s1
InChIKeyRMYUYKQQKRGXBY-MYWAELARSA-N
XLogP0.81
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The IUPAC name of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (CID 59185490) is 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.
What is the SMILES notation for 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The canonical SMILES for 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is C[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(=O)O)c3c(N)ncnn23)[C@]1(C)F.
What is the InChIKey of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The InChIKey is RMYUYKQQKRGXBY-MYWAELARSA-N. The full InChI is InChI=1S/C14H17FN4O4/c1-6-9(4-20)23-11(14(6,2)15)8-3-7(13(21)22)10-12(16)17-5-18-19(8)10/h3,5-6,9,11,20H,4H2,1-2H3,(H,21,22)(H2,16,17,18)/t6-,9-,11+,14-/m1/s1.
What are the key properties of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid has a molecular weight of 324.31 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is sourced from PubChem (CID 59185490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).