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

C20H23N3O6 — CID 11895013

IUPAC[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO
InChIInChI=1S/C20H23N3O6/c1-12(2)19(26)29-14-10-17(28-15(14)11-24)23-9-8-16(22-20(23)27)21-18(25)13-6-4-3-5-7-13/h3-9,12,14-15,17,24H,10-11H2,1-2H3,(H,21,22,25,27)/t14-,15+,17-/m0/s1
InChIKeyMQAQCZHMPJARFY-UXLLHSPISA-N
MW401.42 g/mol
LogP1.34
Rot. Bonds6

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

[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate (PubChem CID 11895013) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
PubChem CID11895013
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1C[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO
InChIInChI=1S/C20H23N3O6/c1-12(2)19(26)29-14-10-17(28-15(14)11-24)23-9-8-16(22-20(23)27)21-18(25)13-6-4-3-5-7-13/h3-9,12,14-15,17,24H,10-11H2,1-2H3,(H,21,22,25,27)/t14-,15+,17-/m0/s1
InChIKeyMQAQCZHMPJARFY-UXLLHSPISA-N
XLogP1.34
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate
CID 141051128
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 57341043
[(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
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
[(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,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
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate (CID 11895013) is [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate is CC(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,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate?
The InChIKey is MQAQCZHMPJARFY-UXLLHSPISA-N. The full InChI is InChI=1S/C20H23N3O6/c1-12(2)19(26)29-14-10-17(28-15(14)11-24)23-9-8-16(22-20(23)27)21-18(25)13-6-4-3-5-7-13/h3-9,12,14-15,17,24H,10-11H2,1-2H3,(H,21,22,25,27)/t14-,15+,17-/m0/s1.
What are the key properties of [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate?
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 401.42 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 11895013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).