[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate

C21H23N3O7 — CID 141051128

IUPAC[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO
InChIInChI=1S/C21H23N3O7/c1-12(13(2)26)20(28)31-15-10-18(30-16(15)11-25)24-9-8-17(23-21(24)29)22-19(27)14-6-4-3-5-7-14/h3-9,12,15-16,18,25H,10-11H2,1-2H3,(H,22,23,27,29)/t12?,15-,16+,18+/m0/s1
InChIKeyFOPBETDDDISFMH-KFYALRJNSA-N
MW429.43 g/mol
LogP0.91
Rot. Bonds7

About [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate (PubChem CID 141051128) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate
PubChem CID141051128
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO
InChIInChI=1S/C21H23N3O7/c1-12(13(2)26)20(28)31-15-10-18(30-16(15)11-25)24-9-8-17(23-21(24)29)22-19(27)14-6-4-3-5-7-14/h3-9,12,15-16,18,25H,10-11H2,1-2H3,(H,22,23,27,29)/t12?,15-,16+,18+/m0/s1
InChIKeyFOPBETDDDISFMH-KFYALRJNSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 172642346
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate
CID 134930196
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 57341043
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 10864348
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 15946181
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950
N-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;methane
CID 167561291
[(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate
CID 10672809

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate?
The IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate (CID 141051128) is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate is CC(=O)C(C)C(=O)O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate?
The InChIKey is FOPBETDDDISFMH-KFYALRJNSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-12(13(2)26)20(28)31-15-10-18(30-16(15)11-25)24-9-8-17(23-21(24)29)22-19(27)14-6-4-3-5-7-14/h3-9,12,15-16,18,25H,10-11H2,1-2H3,(H,22,23,27,29)/t12?,15-,16+,18+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate?
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate has a molecular weight of 429.43 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate is sourced from PubChem (CID 141051128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).