N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C22H31N3O5SSi — CID 100937051

IUPACN-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CS
InChIInChI=1S/C22H31N3O5SSi/c1-22(2,3)32(4,5)30-18-15(13-31)29-20(17(18)26)25-12-11-16(24-21(25)28)23-19(27)14-9-7-6-8-10-14/h6-12,15,17-18,20,26,31H,13H2,1-5H3,(H,23,24,27,28)/t15-,17-,18-,20-/m1/s1
InChIKeyWWJDJVDFGIGBMO-DLVXIWMQSA-N
MW477.66 g/mol
LogP3.07
Rot. Bonds6

About N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 100937051) has the molecular formula C22H31N3O5SSi and a molecular weight of 477.66 g/mol. Its IUPAC name is N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID100937051
Molecular FormulaC22H31N3O5SSi
Molecular Weight477.66 g/mol
Exact Mass477.18
IUPAC NameN-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CS
InChIInChI=1S/C22H31N3O5SSi/c1-22(2,3)32(4,5)30-18-15(13-31)29-20(17(18)26)25-12-11-16(24-21(25)28)23-19(27)14-9-7-6-8-10-14/h6-12,15,17-18,20,26,31H,13H2,1-5H3,(H,23,24,27,28)/t15-,17-,18-,20-/m1/s1
InChIKeyWWJDJVDFGIGBMO-DLVXIWMQSA-N
XLogP3.07
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11422742
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
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
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
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030936
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774
N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030932
N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide
CID 171341738
4-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
CID 102082461
N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11803702
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of 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) is N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1CS.
What is the InChIKey of N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is WWJDJVDFGIGBMO-DLVXIWMQSA-N. The full InChI is InChI=1S/C22H31N3O5SSi/c1-22(2,3)32(4,5)30-18-15(13-31)29-20(17(18)26)25-12-11-16(24-21(25)28)23-19(27)14-9-7-6-8-10-14/h6-12,15,17-18,20,26,31H,13H2,1-5H3,(H,23,24,27,28)/t15-,17-,18-,20-/m1/s1.
What are the key properties of N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 477.66 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 100937051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).