[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate

C26H24N4O5 — CID 2818451

IUPAC[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@H](c3nnc4ncccn34)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N4O5/c1-16-4-8-18(9-5-16)24(31)33-15-22-20(35-25(32)19-10-6-17(2)7-11-19)14-21(34-22)23-28-29-26-27-12-3-13-30(23)26/h3-13,20-22H,14-15H2,1-2H3/t20-,21-,22+/m0/s1
InChIKeyWLURXJUQPPLCDJ-FDFHNCONSA-N
MW472.50 g/mol
LogP3.65
Rot. Bonds6

About [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 2818451) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID2818451
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@H](c3nnc4ncccn34)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N4O5/c1-16-4-8-18(9-5-16)24(31)33-15-22-20(35-25(32)19-10-6-17(2)7-11-19)14-21(34-22)23-28-29-26-27-12-3-13-30(23)26/h3-13,20-22H,14-15H2,1-2H3/t20-,21-,22+/m0/s1
InChIKeyWLURXJUQPPLCDJ-FDFHNCONSA-N
XLogP3.65
TPSA104.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate (CID 2818451) is [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@H](c3nnc4ncccn34)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is WLURXJUQPPLCDJ-FDFHNCONSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-16-4-8-18(9-5-16)24(31)33-15-22-20(35-25(32)19-10-6-17(2)7-11-19)14-21(34-22)23-28-29-26-27-12-3-13-30(23)26/h3-13,20-22H,14-15H2,1-2H3/t20-,21-,22+/m0/s1.
What are the key properties of [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 472.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 2818451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).