[(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate

C25H24FN5O6 — CID 170057670

IUPAC[(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@]1(O)C1CN=C2C(N)=NC=NN21
InChIInChI=1S/C25H24FN5O6/c1-24(26)19(36-23(33)16-10-6-3-7-11-16)17(13-35-22(32)15-8-4-2-5-9-15)37-25(24,34)18-12-28-21-20(27)29-14-30-31(18)21/h2-11,14,17-19,34H,12-13H2,1H3,(H2,27,29,30)/t17-,18?,19-,24-,25+/m1/s1
InChIKeyAUAJBMXOCFZSTH-LKJFBZJLSA-N
MW509.49 g/mol
LogP1.28
Rot. Bonds6

About [(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 170057670) has the molecular formula C25H24FN5O6 and a molecular weight of 509.49 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
PubChem CID170057670
Molecular FormulaC25H24FN5O6
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC Name[(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@]1(O)C1CN=C2C(N)=NC=NN21
InChIInChI=1S/C25H24FN5O6/c1-24(26)19(36-23(33)16-10-6-3-7-11-16)17(13-35-22(32)15-8-4-2-5-9-15)37-25(24,34)18-12-28-21-20(27)29-14-30-31(18)21/h2-11,14,17-19,34H,12-13H2,1H3,(H2,27,29,30)/t17-,18?,19-,24-,25+/m1/s1
InChIKeyAUAJBMXOCFZSTH-LKJFBZJLSA-N
XLogP1.28
TPSA148.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 166530967
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 175732918
CID 89096982
CID 89096982
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R,6S)-3-benzoyloxy-4,4-difluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 11729190
(3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate
CID 130403763

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate (CID 170057670) is [(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@@]1(O)C1CN=C2C(N)=NC=NN21.
What is the InChIKey of [(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is AUAJBMXOCFZSTH-LKJFBZJLSA-N. The full InChI is InChI=1S/C25H24FN5O6/c1-24(26)19(36-23(33)16-10-6-3-7-11-16)17(13-35-22(32)15-8-4-2-5-9-15)37-25(24,34)18-12-28-21-20(27)29-14-30-31(18)21/h2-11,14,17-19,34H,12-13H2,1H3,(H2,27,29,30)/t17-,18?,19-,24-,25+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 509.49 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 170057670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).