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

C13H15FN4O4 — CID 59185449

IUPAC4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESC[C@H]1[C@H](F)[C@H](c2cc(C(=O)O)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C13H15FN4O4/c1-5-8(3-19)22-11(9(5)14)7-2-6(13(20)21)10-12(15)16-4-17-18(7)10/h2,4-5,8-9,11,19H,3H2,1H3,(H,20,21)(H2,15,16,17)/t5-,8-,9+,11+/m1/s1
InChIKeyJVZCCPFOCZSECY-YBPSPAFDSA-N
MW310.29 g/mol
LogP0.42
Rot. Bonds3

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

4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (PubChem CID 59185449) has the molecular formula C13H15FN4O4 and a molecular weight of 310.29 g/mol. Its IUPAC name is 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
PubChem CID59185449
Molecular FormulaC13H15FN4O4
Molecular Weight310.29 g/mol
Exact Mass310.11
IUPAC Name4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESC[C@H]1[C@H](F)[C@H](c2cc(C(=O)O)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C13H15FN4O4/c1-5-8(3-19)22-11(9(5)14)7-2-6(13(20)21)10-12(15)16-4-17-18(7)10/h2,4-5,8-9,11,19H,3H2,1H3,(H,20,21)(H2,15,16,17)/t5-,8-,9+,11+/m1/s1
InChIKeyJVZCCPFOCZSECY-YBPSPAFDSA-N
XLogP0.42
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 50.42
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,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The IUPAC name of 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (CID 59185449) is 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-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,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The canonical SMILES for 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is C[C@H]1[C@H](F)[C@H](c2cc(C(=O)O)c3c(N)ncnn23)O[C@@H]1CO.
What is the InChIKey of 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The InChIKey is JVZCCPFOCZSECY-YBPSPAFDSA-N. The full InChI is InChI=1S/C13H15FN4O4/c1-5-8(3-19)22-11(9(5)14)7-2-6(13(20)21)10-12(15)16-4-17-18(7)10/h2,4-5,8-9,11,19H,3H2,1H3,(H,20,21)(H2,15,16,17)/t5-,8-,9+,11+/m1/s1.
What are the key properties of 4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid has a molecular weight of 310.29 g/mol, XLogP of 0.42, 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,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is sourced from PubChem (CID 59185449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).