[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate

C25H25N3O6S — CID 66761339

IUPAC[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
SMILESCSc1ncn([C@H]2C[C@H](OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)c(=O)n1
InChIInChI=1S/C25H25N3O6S/c1-15-4-8-17(9-5-15)22(29)32-13-20-19(34-23(30)18-10-6-16(2)7-11-18)12-21(33-20)28-14-26-24(35-3)27-25(28)31/h4-11,14,19-21H,12-13H2,1-3H3/t19-,20+,21+/m0/s1
InChIKeyHVPQZQDCDUURMO-PWRODBHTSA-N
MW495.56 g/mol
LogP3.35
Rot. Bonds7

About [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 66761339) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID66761339
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
SMILESCSc1ncn([C@H]2C[C@H](OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)c(=O)n1
InChIInChI=1S/C25H25N3O6S/c1-15-4-8-17(9-5-15)22(29)32-13-20-19(34-23(30)18-10-6-16(2)7-11-18)12-21(33-20)28-14-26-24(35-3)27-25(28)31/h4-11,14,19-21H,12-13H2,1-3H3/t19-,20+,21+/m0/s1
InChIKeyHVPQZQDCDUURMO-PWRODBHTSA-N
XLogP3.35
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142819876
[(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 153394971
[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 175673609
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-purin-9-yloxolan-2-yl]methyl 4-methylbenzoate
CID 54082596
[(2R,3S,5S)-5-(2,6-dichloropurin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22839121
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[(2R,5R)-3-(4-methylbenzoyl)oxy-5-(2-oxo-1H-imidazol-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 170680182
[(2R,3S,5R)-5-(4-amino-2-oxo-5-pyridin-4-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274206
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
CID 102276679
[(2R,3S,5S)-5-(4-amino-2-oxo-5-pyridin-2-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274197
[(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 66738032

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate (CID 66761339) is [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate is CSc1ncn([C@H]2C[C@H](OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)c(=O)n1.
What is the InChIKey of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is HVPQZQDCDUURMO-PWRODBHTSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-15-4-8-17(9-5-15)22(29)32-13-20-19(34-23(30)18-10-6-16(2)7-11-18)12-21(33-20)28-14-26-24(35-3)27-25(28)31/h4-11,14,19-21H,12-13H2,1-3H3/t19-,20+,21+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 495.56 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 66761339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).