2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate

C37H55F2N5O13SSi2 — CID 141496856

IUPAC2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(NC(=O)CCC(=O)OCCOCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2=O)C(F)(F)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H55F2N5O13SSi2/c1-35(2,3)59(7,8)54-24-26-30(56-60(9,10)36(4,5)6)37(38,39)33(55-26)43-19-18-27(41-34(43)47)40-28(45)16-17-29(46)52-22-20-51-21-23-53-31-32(44(48)57-42-31)58(49,50)25-14-12-11-13-15-25/h11-15,18-19,26,30,33H,16-17,20-24H2,1-10H3,(H,40,41,45,47)/t26-,30-,33-/m1/s1
InChIKeyRVQQPNXJXVQTAI-UVYBHQQESA-N
MW904.10 g/mol
LogP5.00
Rot. Bonds19

About 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate

2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate (PubChem CID 141496856) has the molecular formula C37H55F2N5O13SSi2 and a molecular weight of 904.10 g/mol. Its IUPAC name is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
PubChem CID141496856
Molecular FormulaC37H55F2N5O13SSi2
Molecular Weight904.10 g/mol
Exact Mass903.30
IUPAC Name2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(NC(=O)CCC(=O)OCCOCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2=O)C(F)(F)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H55F2N5O13SSi2/c1-35(2,3)59(7,8)54-24-26-30(56-60(9,10)36(4,5)6)37(38,39)33(55-26)43-19-18-27(41-34(43)47)40-28(45)16-17-29(46)52-22-20-51-21-23-53-31-32(44(48)57-42-31)58(49,50)25-14-12-11-13-15-25/h11-15,18-19,26,30,33H,16-17,20-24H2,1-10H3,(H,40,41,45,47)/t26-,30-,33-/m1/s1
InChIKeyRVQQPNXJXVQTAI-UVYBHQQESA-N
XLogP5.00
TPSA223.55 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.10
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate
CID 140760176
N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide
CID 140760184
[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-phenylpropanoate
CID 86718324
N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide
CID 155636518
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate
CID 88580032
2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]acetamide
CID 11656789
[3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 165157902
[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 91287166
2-methoxyethyl N-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;hydrofluoride
CID 159836944
5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 142893360
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid
CID 86344087
2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 163197676

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?
The IUPAC name of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate (CID 141496856) is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?
The canonical SMILES for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(NC(=O)CCC(=O)OCCOCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2=O)C(F)(F)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?
The InChIKey is RVQQPNXJXVQTAI-UVYBHQQESA-N. The full InChI is InChI=1S/C37H55F2N5O13SSi2/c1-35(2,3)59(7,8)54-24-26-30(56-60(9,10)36(4,5)6)37(38,39)33(55-26)43-19-18-27(41-34(43)47)40-28(45)16-17-29(46)52-22-20-51-21-23-53-31-32(44(48)57-42-31)58(49,50)25-14-12-11-13-15-25/h11-15,18-19,26,30,33H,16-17,20-24H2,1-10H3,(H,40,41,45,47)/t26-,30-,33-/m1/s1.
What are the key properties of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate has a molecular weight of 904.10 g/mol, XLogP of 5.00, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 141496856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).