[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C24H24N4O6 — CID 90969634

IUPAC[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2OC(n3cnc(N)nc3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H24N4O6/c1-14-3-7-16(8-4-14)21(29)32-12-19-18(34-22(30)17-9-5-15(2)6-10-17)11-20(33-19)28-13-26-23(25)27-24(28)31/h3-10,13,18-20H,11-12H2,1-2H3,(H2,25,27,31)/t18-,19+,20?/m0/s1
InChIKeyXFWRGHFUGJXDEX-ABZYKWASSA-N
MW464.48 g/mol
LogP2.21
Rot. Bonds6

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

[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 90969634) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is [(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID90969634
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2OC(n3cnc(N)nc3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H24N4O6/c1-14-3-7-16(8-4-14)21(29)32-12-19-18(34-22(30)17-9-5-15(2)6-10-17)11-20(33-19)28-13-26-23(25)27-24(28)31/h3-10,13,18-20H,11-12H2,1-2H3,(H2,25,27,31)/t18-,19+,20?/m0/s1
InChIKeyXFWRGHFUGJXDEX-ABZYKWASSA-N
XLogP2.21
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[(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
[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)-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
[(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,5S)-5-(4-amino-2-oxo-5-pyridin-2-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274197
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[(2R,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171467069
[(2R,5R)-3-(4-methylbenzoyl)oxy-5-(2-oxo-1H-imidazol-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 170680182

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 90969634) is [(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2OC(n3cnc(N)nc3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is XFWRGHFUGJXDEX-ABZYKWASSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-14-3-7-16(8-4-14)21(29)32-12-19-18(34-22(30)17-9-5-15(2)6-10-17)11-20(33-19)28-13-26-23(25)27-24(28)31/h3-10,13,18-20H,11-12H2,1-2H3,(H2,25,27,31)/t18-,19+,20?/m0/s1.
What are the key properties of [(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 464.48 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 90969634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).