methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate

C24H19N3O8 — CID 141447178

IUPACmethyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H19N3O8/c1-33-22(31)16-10-6-5-9-15(16)18-19(34-21(30)14-7-3-2-4-8-14)20(29)24(13-25,35-18)27-12-11-17(28)26-23(27)32/h2-12,18-20,29H,1H3,(H,26,28,32)/t18-,19-,20-,24-/m1/s1
InChIKeyKQYNTEQWKMDPBT-DBYOASNMSA-N
MW477.43 g/mol
LogP0.86
Rot. Bonds5

About methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate

methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate (PubChem CID 141447178) has the molecular formula C24H19N3O8 and a molecular weight of 477.43 g/mol. Its IUPAC name is methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate
PubChem CID141447178
Molecular FormulaC24H19N3O8
Molecular Weight477.43 g/mol
Exact Mass477.12
IUPAC Namemethyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H19N3O8/c1-33-22(31)16-10-6-5-9-15(16)18-19(34-21(30)14-7-3-2-4-8-14)20(29)24(13-25,35-18)27-12-11-17(28)26-23(27)32/h2-12,18-20,29H,1H3,(H,26,28,32)/t18-,19-,20-,24-/m1/s1
InChIKeyKQYNTEQWKMDPBT-DBYOASNMSA-N
XLogP0.86
TPSA160.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate 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,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate
CID 175106454
[(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
CID 171481033
[(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 164882068
(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile
CID 70907690
[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10348324
(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile
CID 122472827
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90251471
[(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate
CID 51041279
[(2R,3R,4S,5S)-2-cyano-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-5-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 134252729
[(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate
CID 138721466
[(2R,3R,4S,5R)-4-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)oxolan-3-yl] benzoate
CID 90254272
[(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 165408650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate?
The IUPAC name of methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate (CID 141447178) is methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate?
The canonical SMILES for methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate is COC(=O)c1ccccc1[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate?
The InChIKey is KQYNTEQWKMDPBT-DBYOASNMSA-N. The full InChI is InChI=1S/C24H19N3O8/c1-33-22(31)16-10-6-5-9-15(16)18-19(34-21(30)14-7-3-2-4-8-14)20(29)24(13-25,35-18)27-12-11-17(28)26-23(27)32/h2-12,18-20,29H,1H3,(H,26,28,32)/t18-,19-,20-,24-/m1/s1.
What are the key properties of methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate?
methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate has a molecular weight of 477.43 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate is sourced from PubChem (CID 141447178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).