[(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate

C39H43N3O11SSi — CID 71499896

IUPAC[(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate
SMILESC[Si](C)(C)O[C@@H]([C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C39H43N3O11SSi/c1-55(2,3)53-38(41-24-23-35(43)40-39(41)44)37(51-27-31-17-11-6-12-18-31)36(50-26-30-15-9-5-10-16-30)34(28-49-25-29-13-7-4-8-14-29)52-54(47,48)33-21-19-32(20-22-33)42(45)46/h4-24,34,36-38H,25-28H2,1-3H3,(H,40,43,44)/t34-,36+,37-,38+/m1/s1
InChIKeyPNDCAPATWCKDDJ-MVELZRAVSA-N
MW789.94 g/mol
LogP5.96
Rot. Bonds20

About [(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate

[(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate (PubChem CID 71499896) has the molecular formula C39H43N3O11SSi and a molecular weight of 789.94 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate
PubChem CID71499896
Molecular FormulaC39H43N3O11SSi
Molecular Weight789.94 g/mol
Exact Mass789.24
IUPAC Name[(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate
SMILESC[Si](C)(C)O[C@@H]([C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C39H43N3O11SSi/c1-55(2,3)53-38(41-24-23-35(43)40-39(41)44)37(51-27-31-17-11-6-12-18-31)36(50-26-30-15-9-5-10-16-30)34(28-49-25-29-13-7-4-8-14-29)52-54(47,48)33-21-19-32(20-22-33)42(45)46/h4-24,34,36-38H,25-28H2,1-3H3,(H,40,43,44)/t34-,36+,37-,38+/m1/s1
InChIKeyPNDCAPATWCKDDJ-MVELZRAVSA-N
XLogP5.96
TPSA178.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.94
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate
CID 71500262
(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate
CID 138560276
N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide
CID 25207924
[(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 132535543
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
(2R,3S,4R)-N-methoxy-N-methyl-2,3,5-tris(phenylmethoxy)-4-trimethylsilyloxypentanamide
CID 156782553
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
[(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 71500094
N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide
CID 101395560
ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate
CID 135032243
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate (CID 71499896) is [(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate is C[Si](C)(C)O[C@@H]([C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate?
The InChIKey is PNDCAPATWCKDDJ-MVELZRAVSA-N. The full InChI is InChI=1S/C39H43N3O11SSi/c1-55(2,3)53-38(41-24-23-35(43)40-39(41)44)37(51-27-31-17-11-6-12-18-31)36(50-26-30-15-9-5-10-16-30)34(28-49-25-29-13-7-4-8-14-29)52-54(47,48)33-21-19-32(20-22-33)42(45)46/h4-24,34,36-38H,25-28H2,1-3H3,(H,40,43,44)/t34-,36+,37-,38+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate?
[(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate has a molecular weight of 789.94 g/mol, XLogP of 5.96, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-1,3,4-tris(phenylmethoxy)-5-trimethylsilyloxypentan-2-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 71499896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).