N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C36H44N4O7Si — CID 57150552

IUPACN-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCN(C)OCCO[C@H]1[C@@H](O)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H44N4O7Si/c1-36(2,3)48(27-17-11-7-12-18-27,28-19-13-8-14-20-28)46-25-29-32(44-23-24-45-39(4)5)31(41)34(47-29)40-22-21-30(38-35(40)43)37-33(42)26-15-9-6-10-16-26/h6-22,29,31-32,34,41H,23-25H2,1-5H3,(H,37,38,42,43)/t29-,31-,32-,34-/m1/s1
InChIKeyHTVJCRMTBPRRGW-UVBUXLLRSA-N
MW672.86 g/mol
LogP3.21
Rot. Bonds13

About N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 57150552) has the molecular formula C36H44N4O7Si and a molecular weight of 672.86 g/mol. Its IUPAC name is N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID57150552
Molecular FormulaC36H44N4O7Si
Molecular Weight672.86 g/mol
Exact Mass672.30
IUPAC NameN-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCN(C)OCCO[C@H]1[C@@H](O)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H44N4O7Si/c1-36(2,3)48(27-17-11-7-12-18-27,28-19-13-8-14-20-28)46-25-29-32(44-23-24-45-39(4)5)31(41)34(47-29)40-22-21-30(38-35(40)43)37-33(42)26-15-9-6-10-16-26/h6-22,29,31-32,34,41H,23-25H2,1-5H3,(H,37,38,42,43)/t29-,31-,32-,34-/m1/s1
InChIKeyHTVJCRMTBPRRGW-UVBUXLLRSA-N
XLogP3.21
TPSA124.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.86
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 100937051
[(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-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154619293
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774
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,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate
CID 166955764
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
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
N-[1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140837477
N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030936

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 57150552) is N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is CN(C)OCCO[C@H]1[C@@H](O)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is HTVJCRMTBPRRGW-UVBUXLLRSA-N. The full InChI is InChI=1S/C36H44N4O7Si/c1-36(2,3)48(27-17-11-7-12-18-27,28-19-13-8-14-20-28)46-25-29-32(44-23-24-45-39(4)5)31(41)34(47-29)40-22-21-30(38-35(40)43)37-33(42)26-15-9-6-10-16-26/h6-22,29,31-32,34,41H,23-25H2,1-5H3,(H,37,38,42,43)/t29-,31-,32-,34-/m1/s1.
What are the key properties of N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 672.86 g/mol, XLogP of 3.21, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-(dimethylaminooxy)ethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 57150552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).