[(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate

C27H26N2O8 — CID 135462497

IUPAC[(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate
SMILESCO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)nc1/C=C(/C)O
InChIInChI=1S/C27H26N2O8/c1-17(30)15-21-28-22(31)13-14-29(21)25-24(34-2)23(37-27(33)19-11-7-4-8-12-19)20(36-25)16-35-26(32)18-9-5-3-6-10-18/h3-15,20,23-25,30H,16H2,1-2H3/b17-15-/t20-,23-,24-,25-/m1/s1
InChIKeyOCMGIOSLCOJJRE-DBGYELTGSA-N
MW506.51 g/mol
LogP3.16
Rot. Bonds8

About [(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate (PubChem CID 135462497) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate
PubChem CID135462497
Molecular FormulaC27H26N2O8
Molecular Weight506.51 g/mol
Exact Mass506.17
IUPAC Name[(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate
SMILESCO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)nc1/C=C(/C)O
InChIInChI=1S/C27H26N2O8/c1-17(30)15-21-28-22(31)13-14-29(21)25-24(34-2)23(37-27(33)19-11-7-4-8-12-19)20(36-25)16-35-26(32)18-9-5-3-6-10-18/h3-15,20,23-25,30H,16H2,1-2H3/b17-15-/t20-,23-,24-,25-/m1/s1
InChIKeyOCMGIOSLCOJJRE-DBGYELTGSA-N
XLogP3.16
TPSA126.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10257522
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
CID 10005546
[(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
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
CID 22856730
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 125033423
methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
CID 70829105
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14135541
[(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,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate
CID 54684285

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate (CID 135462497) is [(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate is CO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)nc1/C=C(/C)O.
What is the InChIKey of [(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate?
The InChIKey is OCMGIOSLCOJJRE-DBGYELTGSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-17(30)15-21-28-22(31)13-14-29(21)25-24(34-2)23(37-27(33)19-11-7-4-8-12-19)20(36-25)16-35-26(32)18-9-5-3-6-10-18/h3-15,20,23-25,30H,16H2,1-2H3/b17-15-/t20-,23-,24-,25-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate has a molecular weight of 506.51 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 135462497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).