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

C12H13FN4O4 — CID 70927160

IUPAC4-amino-7-[(2S,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)C[C@@H]3F)cc(C(=O)O)c12
InChIInChI=1S/C12H13FN4O4/c13-7-1-5(3-18)21-10(7)8-2-6(12(19)20)9-11(14)15-4-16-17(8)9/h2,4-5,7,10,18H,1,3H2,(H,19,20)(H2,14,15,16)/t5-,7-,10+/m0/s1
InChIKeyRBCLYDWQRNJCOM-YCRQMBEESA-N
MW296.26 g/mol
LogP0.17
Rot. Bonds3

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

4-amino-7-[(2S,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (PubChem CID 70927160) has the molecular formula C12H13FN4O4 and a molecular weight of 296.26 g/mol. Its IUPAC name is 4-amino-7-[(2S,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-7-[(2S,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
PubChem CID70927160
Molecular FormulaC12H13FN4O4
Molecular Weight296.26 g/mol
Exact Mass296.09
IUPAC Name4-amino-7-[(2S,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)C[C@@H]3F)cc(C(=O)O)c12
InChIInChI=1S/C12H13FN4O4/c13-7-1-5(3-18)21-10(7)8-2-6(12(19)20)9-11(14)15-4-16-17(8)9/h2,4-5,7,10,18H,1,3H2,(H,19,20)(H2,14,15,16)/t5-,7-,10+/m0/s1
InChIKeyRBCLYDWQRNJCOM-YCRQMBEESA-N
XLogP0.17
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 50.17
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,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The IUPAC name of 4-amino-7-[(2S,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (CID 70927160) is 4-amino-7-[(2S,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.
What is the SMILES notation for 4-amino-7-[(2S,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The canonical SMILES for 4-amino-7-[(2S,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is Nc1ncnn2c([C@@H]3O[C@H](CO)C[C@@H]3F)cc(C(=O)O)c12.
What is the InChIKey of 4-amino-7-[(2S,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The InChIKey is RBCLYDWQRNJCOM-YCRQMBEESA-N. The full InChI is InChI=1S/C12H13FN4O4/c13-7-1-5(3-18)21-10(7)8-2-6(12(19)20)9-11(14)15-4-16-17(8)9/h2,4-5,7,10,18H,1,3H2,(H,19,20)(H2,14,15,16)/t5-,7-,10+/m0/s1.
What are the key properties of 4-amino-7-[(2S,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
4-amino-7-[(2S,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid has a molecular weight of 296.26 g/mol, XLogP of 0.17, 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,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is sourced from PubChem (CID 70927160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).