[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate

C21H23N3O7 — CID 141051127

IUPAC[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate
SMILESCCC(=O)[C@]1(n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@H](OC(C)=O)[C@@H](CO)O1
InChIInChI=1S/C21H23N3O7/c1-3-17(27)21(11-15(30-13(2)26)16(12-25)31-21)24-10-9-18(23-20(24)29)22-19(28)14-7-5-4-6-8-14/h4-10,15-16,25H,3,11-12H2,1-2H3,(H,22,23,28,29)/t15-,16+,21-/m0/s1
InChIKeyLVVBDEMHHHCSDZ-MRUHUIDDSA-N
MW429.43 g/mol
LogP0.84
Rot. Bonds7

About [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate

[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate (PubChem CID 141051127) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate
PubChem CID141051127
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate
SMILESCCC(=O)[C@]1(n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@H](OC(C)=O)[C@@H](CO)O1
InChIInChI=1S/C21H23N3O7/c1-3-17(27)21(11-15(30-13(2)26)16(12-25)31-21)24-10-9-18(23-20(24)29)22-19(28)14-7-5-4-6-8-14/h4-10,15-16,25H,3,11-12H2,1-2H3,(H,22,23,28,29)/t15-,16+,21-/m0/s1
InChIKeyLVVBDEMHHHCSDZ-MRUHUIDDSA-N
XLogP0.84
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate 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,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 172642346
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate
CID 141051128
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 59289277
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-oxopyrimidin-4-yl]benzamide
CID 90805513
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate
CID 134930196
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
CID 52916570

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate (CID 141051127) is [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate is CCC(=O)[C@]1(n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@H](OC(C)=O)[C@@H](CO)O1.
What is the InChIKey of [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate?
The InChIKey is LVVBDEMHHHCSDZ-MRUHUIDDSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-3-17(27)21(11-15(30-13(2)26)16(12-25)31-21)24-10-9-18(23-20(24)29)22-19(28)14-7-5-4-6-8-14/h4-10,15-16,25H,3,11-12H2,1-2H3,(H,22,23,28,29)/t15-,16+,21-/m0/s1.
What are the key properties of [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate?
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate has a molecular weight of 429.43 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-5-propanoyloxolan-3-yl] acetate is sourced from PubChem (CID 141051127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).