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

C25H22FN5O5 — CID 51041791

IUPAC[(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1c1cnc2c(N)ncnn12
InChIInChI=1S/C25H22FN5O5/c1-25(26)19(17-12-28-22-21(27)29-14-30-31(17)22)35-18(13-34-23(32)15-8-4-2-5-9-15)20(25)36-24(33)16-10-6-3-7-11-16/h2-12,14,18-20H,13H2,1H3,(H2,27,29,30)/t18-,19+,20-,25+/m1/s1
InChIKeyWGWRZCBCSHCINZ-MIOZMULLSA-N
MW491.48 g/mol
LogP2.96
Rot. Bonds6

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

[(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 51041791) has the molecular formula C25H22FN5O5 and a molecular weight of 491.48 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID51041791
Molecular FormulaC25H22FN5O5
Molecular Weight491.48 g/mol
Exact Mass491.16
IUPAC Name[(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1c1cnc2c(N)ncnn12
InChIInChI=1S/C25H22FN5O5/c1-25(26)19(17-12-28-22-21(27)29-14-30-31(17)22)35-18(13-34-23(32)15-8-4-2-5-9-15)20(25)36-24(33)16-10-6-3-7-11-16/h2-12,14,18-20H,13H2,1H3,(H2,27,29,30)/t18-,19+,20-,25+/m1/s1
InChIKeyWGWRZCBCSHCINZ-MIOZMULLSA-N
XLogP2.96
TPSA130.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 51041791) is [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1c1cnc2c(N)ncnn12.
What is the InChIKey of [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is WGWRZCBCSHCINZ-MIOZMULLSA-N. The full InChI is InChI=1S/C25H22FN5O5/c1-25(26)19(17-12-28-22-21(27)29-14-30-31(17)22)35-18(13-34-23(32)15-8-4-2-5-9-15)20(25)36-24(33)16-10-6-3-7-11-16/h2-12,14,18-20H,13H2,1H3,(H2,27,29,30)/t18-,19+,20-,25+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 491.48 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 51041791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).