[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate

C24H22N2O8 — CID 121305175

IUPAC[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(O)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1c(=O)cc[nH]c1=O
InChIInChI=1S/C24H22N2O8/c1-24(31)19(34-21(29)16-10-6-3-7-11-16)17(14-32-20(28)15-8-4-2-5-9-15)33-22(24)26-18(27)12-13-25-23(26)30/h2-13,17,19,22,31H,14H2,1H3,(H,25,30)/t17-,19-,22-,24+/m1/s1
InChIKeyHLALEPDMTKTMTC-NAOSLSSXSA-N
MW466.45 g/mol
LogP1.27
Rot. Bonds6

About [(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 121305175) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
PubChem CID121305175
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Name[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(O)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1c(=O)cc[nH]c1=O
InChIInChI=1S/C24H22N2O8/c1-24(31)19(34-21(29)16-10-6-3-7-11-16)17(14-32-20(28)15-8-4-2-5-9-15)33-22(24)26-18(27)12-13-25-23(26)30/h2-13,17,19,22,31H,14H2,1H3,(H,25,30)/t17-,19-,22-,24+/m1/s1
InChIKeyHLALEPDMTKTMTC-NAOSLSSXSA-N
XLogP1.27
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 16732254
[(2R,3R,4S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 121315128
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 169242858
[(3R,6S)-4-benzoyloxy-6-(2,4-dioxo-1H-pyrimidin-3-yl)-1-fluoro-2-oxabicyclo[3.1.0]hexan-3-yl]methyl benzoate
CID 174151197
[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 154810093
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 70914983
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
[(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 138059397

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate (CID 121305175) is [(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate is C[C@]1(O)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1c(=O)cc[nH]c1=O.
What is the InChIKey of [(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is HLALEPDMTKTMTC-NAOSLSSXSA-N. The full InChI is InChI=1S/C24H22N2O8/c1-24(31)19(34-21(29)16-10-6-3-7-11-16)17(14-32-20(28)15-8-4-2-5-9-15)33-22(24)26-18(27)12-13-25-23(26)30/h2-13,17,19,22,31H,14H2,1H3,(H,25,30)/t17-,19-,22-,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 466.45 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 121305175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).