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

C14H17FN4O4 — CID 59185443

IUPAC4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(=O)O)c2c(N)ncnn12
InChIInChI=1S/C14H17FN4O4/c1-14(2)10(15)8(4-20)23-11(14)7-3-6(13(21)22)9-12(16)17-5-18-19(7)9/h3,5,8,10-11,20H,4H2,1-2H3,(H,21,22)(H2,16,17,18)/t8-,10-,11+/m1/s1
InChIKeyBNRTYTKVODZVTA-IEBDPFPHSA-N
MW324.31 g/mol
LogP0.81
Rot. Bonds3

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

4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (PubChem CID 59185443) has the molecular formula C14H17FN4O4 and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
PubChem CID59185443
Molecular FormulaC14H17FN4O4
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(=O)O)c2c(N)ncnn12
InChIInChI=1S/C14H17FN4O4/c1-14(2)10(15)8(4-20)23-11(14)7-3-6(13(21)22)9-12(16)17-5-18-19(7)9/h3,5,8,10-11,20H,4H2,1-2H3,(H,21,22)(H2,16,17,18)/t8-,10-,11+/m1/s1
InChIKeyBNRTYTKVODZVTA-IEBDPFPHSA-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

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The IUPAC name of 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (CID 59185443) is 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.
What is the SMILES notation for 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The canonical SMILES for 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(=O)O)c2c(N)ncnn12.
What is the InChIKey of 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The InChIKey is BNRTYTKVODZVTA-IEBDPFPHSA-N. The full InChI is InChI=1S/C14H17FN4O4/c1-14(2)10(15)8(4-20)23-11(14)7-3-6(13(21)22)9-12(16)17-5-18-19(7)9/h3,5,8,10-11,20H,4H2,1-2H3,(H,21,22)(H2,16,17,18)/t8-,10-,11+/m1/s1.
What are the key properties of 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is sourced from PubChem (CID 59185443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).