[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate

C31H24N4O7 — CID 132503492

IUPAC[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate
SMILESN#CC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H24N4O7/c32-18-16-23-25(41-29(37)21-12-6-2-7-13-21)26(42-30(38)22-14-8-3-9-15-22)28(40-23)35-19-17-24(34-31(35)39)33-27(36)20-10-4-1-5-11-20/h1-15,17,19,23,25-26,28H,16H2,(H,33,34,36,39)/t23-,25-,26-,28-/m1/s1
InChIKeyPHXUESKNCTYAJH-GTVIQNQPSA-N
MW564.55 g/mol
LogP3.76
Rot. Bonds8

About [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate

[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate (PubChem CID 132503492) has the molecular formula C31H24N4O7 and a molecular weight of 564.55 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate
PubChem CID132503492
Molecular FormulaC31H24N4O7
Molecular Weight564.55 g/mol
Exact Mass564.16
IUPAC Name[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate
SMILESN#CC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H24N4O7/c32-18-16-23-25(41-29(37)21-12-6-2-7-13-21)26(42-30(38)22-14-8-3-9-15-22)28(40-23)35-19-17-24(34-31(35)39)33-27(36)20-10-4-1-5-11-20/h1-15,17,19,23,25-26,28H,16H2,(H,33,34,36,39)/t23-,25-,26-,28-/m1/s1
InChIKeyPHXUESKNCTYAJH-GTVIQNQPSA-N
XLogP3.76
TPSA149.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate
CID 166955764
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 59289277
[(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate
CID 71171726
[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate
CID 66804337
azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 155167342
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 140549413
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 59835259
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
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
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-methylideneoxolan-2-yl]methyl benzoate
CID 11786168

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate (CID 132503492) is [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate is N#CC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate?
The InChIKey is PHXUESKNCTYAJH-GTVIQNQPSA-N. The full InChI is InChI=1S/C31H24N4O7/c32-18-16-23-25(41-29(37)21-12-6-2-7-13-21)26(42-30(38)22-14-8-3-9-15-22)28(40-23)35-19-17-24(34-31(35)39)33-27(36)20-10-4-1-5-11-20/h1-15,17,19,23,25-26,28H,16H2,(H,33,34,36,39)/t23-,25-,26-,28-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate has a molecular weight of 564.55 g/mol, XLogP of 3.76, 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)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 132503492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).