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

C24H19N3O8 — CID 171481033

IUPAC[(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESN#C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1O
InChIInChI=1S/C24H19N3O8/c25-14-24(27-12-11-18(28)26-23(27)32)20(29)19(34-22(31)16-9-5-2-6-10-16)17(35-24)13-33-21(30)15-7-3-1-4-8-15/h1-12,17,19-20,29H,13H2,(H,26,28,32)/t17-,19-,20?,24-/m1/s1
InChIKeyMGUCUEJOMKYZHP-GYZBIFKQSA-N
MW477.43 g/mol
LogP0.56
Rot. Bonds6

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

[(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 171481033) has the molecular formula C24H19N3O8 and a molecular weight of 477.43 g/mol. Its IUPAC name is [(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID171481033
Molecular FormulaC24H19N3O8
Molecular Weight477.43 g/mol
Exact Mass477.12
IUPAC Name[(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESN#C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1O
InChIInChI=1S/C24H19N3O8/c25-14-24(27-12-11-18(28)26-23(27)32)20(29)19(34-22(31)16-9-5-2-6-10-16)17(35-24)13-33-21(30)15-7-3-1-4-8-15/h1-12,17,19-20,29H,13H2,(H,26,28,32)/t17-,19-,20?,24-/m1/s1
InChIKeyMGUCUEJOMKYZHP-GYZBIFKQSA-N
XLogP0.56
TPSA160.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10348324
[(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
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,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate
CID 175106454
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile
CID 122472827
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(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,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate
CID 11399745
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate (CID 171481033) is [(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate is N#C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1O.
What is the InChIKey of [(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is MGUCUEJOMKYZHP-GYZBIFKQSA-N. The full InChI is InChI=1S/C24H19N3O8/c25-14-24(27-12-11-18(28)26-23(27)32)20(29)19(34-22(31)16-9-5-2-6-10-16)17(35-24)13-33-21(30)15-7-3-1-4-8-15/h1-12,17,19-20,29H,13H2,(H,26,28,32)/t17-,19-,20?,24-/m1/s1.
What are the key properties of [(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 477.43 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 171481033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).