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

C24H19N3O8 — CID 175106454

IUPAC[(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H19N3O8/c1-14-7-5-6-10-16(14)21(31)34-22-18(33-20(30)15-8-3-2-4-9-15)19(29)24(13-25,35-22)27-12-11-17(28)26-23(27)32/h2-12,18-19,22,29H,1H3,(H,26,28,32)/t18-,19-,22-,24+/m0/s1
InChIKeyGAAYMAYIUFUFMU-GXBNZEJLSA-N
MW477.43 g/mol
LogP0.82
Rot. Bonds5

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

[(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate (PubChem CID 175106454) has the molecular formula C24H19N3O8 and a molecular weight of 477.43 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate
PubChem CID175106454
Molecular FormulaC24H19N3O8
Molecular Weight477.43 g/mol
Exact Mass477.12
IUPAC Name[(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H19N3O8/c1-14-7-5-6-10-16(14)21(31)34-22-18(33-20(30)15-8-3-2-4-9-15)19(29)24(13-25,35-22)27-12-11-17(28)26-23(27)32/h2-12,18-19,22,29H,1H3,(H,26,28,32)/t18-,19-,22-,24+/m0/s1
InChIKeyGAAYMAYIUFUFMU-GXBNZEJLSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate
CID 141447178
[(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,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,4R,5R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl] 2-methylbenzoate
CID 67432504
[(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 165408650
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90251471
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate?
The IUPAC name of [(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate (CID 175106454) is [(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate?
The canonical SMILES for [(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@H]1O[C@@](C#N)(n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate?
The InChIKey is GAAYMAYIUFUFMU-GXBNZEJLSA-N. The full InChI is InChI=1S/C24H19N3O8/c1-14-7-5-6-10-16(14)21(31)34-22-18(33-20(30)15-8-3-2-4-9-15)19(29)24(13-25,35-22)27-12-11-17(28)26-23(27)32/h2-12,18-19,22,29H,1H3,(H,26,28,32)/t18-,19-,22-,24+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate?
[(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate has a molecular weight of 477.43 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate is sourced from PubChem (CID 175106454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).