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

C22H20N4O7 — CID 10837334

IUPAC[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESNc1ncn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)c(=O)n1
InChIInChI=1S/C22H20N4O7/c23-21-24-12-26(22(30)25-21)18-16(27)17(33-20(29)14-9-5-2-6-10-14)15(32-18)11-31-19(28)13-7-3-1-4-8-13/h1-10,12,15-18,27H,11H2,(H2,23,25,30)/t15-,16-,17+,18-/m0/s1
InChIKeyGISPQQPRGFTBPE-FJIDUMEYSA-N
MW452.42 g/mol
LogP0.56
Rot. Bonds6

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

[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 10837334) has the molecular formula C22H20N4O7 and a molecular weight of 452.42 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID10837334
Molecular FormulaC22H20N4O7
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC Name[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESNc1ncn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)c(=O)n1
InChIInChI=1S/C22H20N4O7/c23-21-24-12-26(22(30)25-21)18-16(27)17(33-20(29)14-9-5-2-6-10-14)15(32-18)11-31-19(28)13-7-3-1-4-8-13/h1-10,12,15-18,27H,11H2,(H2,23,25,30)/t15-,16-,17+,18-/m0/s1
InChIKeyGISPQQPRGFTBPE-FJIDUMEYSA-N
XLogP0.56
TPSA155.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(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
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 136918288
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;benzoic acid
CID 175594852
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10257522
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 125033423

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(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) is [(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate is Nc1ncn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)c(=O)n1.
What is the InChIKey of [(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is GISPQQPRGFTBPE-FJIDUMEYSA-N. The full InChI is InChI=1S/C22H20N4O7/c23-21-24-12-26(22(30)25-21)18-16(27)17(33-20(29)14-9-5-2-6-10-14)15(32-18)11-31-19(28)13-7-3-1-4-8-13/h1-10,12,15-18,27H,11H2,(H2,23,25,30)/t15-,16-,17+,18-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate?
[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 452.42 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10837334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).