[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate

C22H20N4O6 — CID 75228927

IUPAC[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
SMILESNc1ncn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)n1
InChIInChI=1S/C22H20N4O6/c23-21-24-13-26(22(29)25-21)18-11-16(32-20(28)15-9-5-2-6-10-15)17(31-18)12-30-19(27)14-7-3-1-4-8-14/h1-10,13,16-18H,11-12H2,(H2,23,25,29)
InChIKeyBYBDEADADFZSJF-UHFFFAOYSA-N
MW436.42 g/mol
LogP1.59
Rot. Bonds6

About [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate

[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 75228927) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID75228927
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
SMILESNc1ncn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)n1
InChIInChI=1S/C22H20N4O6/c23-21-24-13-26(22(29)25-21)18-11-16(32-20(28)15-9-5-2-6-10-15)17(31-18)12-30-19(27)14-7-3-1-4-8-14/h1-10,13,16-18H,11-12H2,(H2,23,25,29)
InChIKeyBYBDEADADFZSJF-UHFFFAOYSA-N
XLogP1.59
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
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
[(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
[3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate
CID 136505455
[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10837334
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[(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
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10625008
[(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,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 10145997
[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 10718495
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate (CID 75228927) is [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate is Nc1ncn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)n1.
What is the InChIKey of [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is BYBDEADADFZSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c23-21-24-13-26(22(29)25-21)18-11-16(32-20(28)15-9-5-2-6-10-15)17(31-18)12-30-19(27)14-7-3-1-4-8-14/h1-10,13,16-18H,11-12H2,(H2,23,25,29).
What are the key properties of [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate?
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 436.42 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 75228927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).