[(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate

C24H26N4O5S — CID 11329159

IUPAC[(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2S[C@H](N3CN=C(N)NC3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H26N4O5S/c1-14-3-7-16(8-4-14)21(29)32-12-19-18(33-22(30)17-9-5-15(2)6-10-17)11-20(34-19)28-13-26-23(25)27-24(28)31/h3-10,18-20H,11-13H2,1-2H3,(H3,25,26,27,31)/t18-,19+,20-/m0/s1
InChIKeyHFPGWEFIJJGLSQ-ZCNNSNEGSA-N
MW482.56 g/mol
LogP2.81
Rot. Bonds6

About [(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate (PubChem CID 11329159) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
PubChem CID11329159
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name[(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2S[C@H](N3CN=C(N)NC3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H26N4O5S/c1-14-3-7-16(8-4-14)21(29)32-12-19-18(33-22(30)17-9-5-15(2)6-10-17)11-20(34-19)28-13-26-23(25)27-24(28)31/h3-10,18-20H,11-13H2,1-2H3,(H3,25,26,27,31)/t18-,19+,20-/m0/s1
InChIKeyHFPGWEFIJJGLSQ-ZCNNSNEGSA-N
XLogP2.81
TPSA123.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate with MolForge

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Related Compounds

[(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
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[(2R,3S,5R)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
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[(2R,3S,5R)-5-[(5S)-5-hydroxy-2-oxoazepan-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 164598749
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
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[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
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[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate
CID 144905496
[(2R,3S,5R)-5-carbamothioyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
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[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate (CID 11329159) is [(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2S[C@H](N3CN=C(N)NC3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is HFPGWEFIJJGLSQ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-14-3-7-16(8-4-14)21(29)32-12-19-18(33-22(30)17-9-5-15(2)6-10-17)11-20(34-19)28-13-26-23(25)27-24(28)31/h3-10,18-20H,11-13H2,1-2H3,(H3,25,26,27,31)/t18-,19+,20-/m0/s1.
What are the key properties of [(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 482.56 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 11329159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).