5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C51H91N9O17SSi — CID 159746963

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(OCC(=O)NCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
InChIInChI=1S/C51H91N9O17SSi/c1-51(2,3)79(4,5)77-45-39(33-61)76-49(60-37-57-44-47(52)55-36-56-48(44)60)46(45)75-34-42(63)53-11-8-13-65-15-17-67-19-21-69-23-25-71-27-29-73-31-32-74-30-28-72-26-24-70-22-20-68-18-16-66-14-12-54-41(62)10-7-6-9-40-43-38(35-78-40)58-50(64)59-43/h36-40,43,45-46,49,61H,6-35H2,1-5H3,(H,53,63)(H,54,62)(H2,52,55,56)(H2,58,59,64)/t38-,39+,40-,43-,45+,46?,49+/m0/s1
InChIKeyNDDUOZXURCDYOW-UCSBNTNLSA-N
MW1162.49 g/mol
LogP1.59
Rot. Bonds46

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 159746963) has the molecular formula C51H91N9O17SSi and a molecular weight of 1162.49 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
PubChem CID159746963
Molecular FormulaC51H91N9O17SSi
Molecular Weight1162.49 g/mol
Exact Mass1161.60
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(OCC(=O)NCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
InChIInChI=1S/C51H91N9O17SSi/c1-51(2,3)79(4,5)77-45-39(33-61)76-49(60-37-57-44-47(52)55-36-56-48(44)60)46(45)75-34-42(63)53-11-8-13-65-15-17-67-19-21-69-23-25-71-27-29-73-31-32-74-30-28-72-26-24-70-22-20-68-18-16-66-14-12-54-41(62)10-7-6-9-40-43-38(35-78-40)58-50(64)59-43/h36-40,43,45-46,49,61H,6-35H2,1-5H3,(H,53,63)(H,54,62)(H2,52,55,56)(H2,58,59,64)/t38-,39+,40-,43-,45+,46?,49+/m0/s1
InChIKeyNDDUOZXURCDYOW-UCSBNTNLSA-N
XLogP1.59
TPSA309.17 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds46
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.49
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide 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

2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 175677101
[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 59701727
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[3-(1,3-dimethyldiaziridin-3-yl)propanoyloxy]-4-hydroxyoxolan-2-yl]methyl 5-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate
CID 166820581
5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxypentan-2-one
CID 158421603
N-[6-[[(3aR,4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-oxohexyl]-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
CID 145054313
CID 159528134
CID 159528134
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide
CID 163810994
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 162472545
5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoyl [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate;triethylazanium
CID 160541528
N-[2-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylsulfonyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 86579462
[3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 72968833
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 156597077

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 159746963) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is CC(C)(C)[Si](C)(C)O[C@H]1C(OCC(=O)NCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The InChIKey is NDDUOZXURCDYOW-UCSBNTNLSA-N. The full InChI is InChI=1S/C51H91N9O17SSi/c1-51(2,3)79(4,5)77-45-39(33-61)76-49(60-37-57-44-47(52)55-36-56-48(44)60)46(45)75-34-42(63)53-11-8-13-65-15-17-67-19-21-69-23-25-71-27-29-73-31-32-74-30-28-72-26-24-70-22-20-68-18-16-66-14-12-54-41(62)10-7-6-9-40-43-38(35-78-40)58-50(64)59-43/h36-40,43,45-46,49,61H,6-35H2,1-5H3,(H,53,63)(H,54,62)(H2,52,55,56)(H2,58,59,64)/t38-,39+,40-,43-,45+,46?,49+/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 1162.49 g/mol, XLogP of 1.59, 46 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-[(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 159746963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).