[(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

C41H65N11O12S — CID 166820581

IUPAC[(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
SMILESCN1NC1(C)CCC(=O)O[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C41H65N11O12S/c1-41(50-51(41)2)13-12-32(56)64-36-27(63-39(35(36)57)52-25-47-34-37(42)45-24-46-38(34)52)22-62-31(55)11-5-10-30(54)44-15-7-17-60-19-21-61-20-18-59-16-6-14-43-29(53)9-4-3-8-28-33-26(23-65-28)48-40(58)49-33/h24-28,33,35-36,39,50,57H,3-23H2,1-2H3,(H,43,53)(H,44,54)(H2,42,45,46)(H2,48,49,58)/t26-,27-,28-,33-,35-,36+,39-,41?,51?/m1/s1
InChIKeyDJJZAFVSRSFTLU-IVUOYEAWSA-N
MW936.10 g/mol
LogP0.03
Rot. Bonds30

About [(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

[(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 (PubChem CID 166820581) has the molecular formula C41H65N11O12S and a molecular weight of 936.10 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166820581
Molecular FormulaC41H65N11O12S
Molecular Weight936.10 g/mol
Exact Mass935.45
IUPAC Name[(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
SMILESCN1NC1(C)CCC(=O)O[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C41H65N11O12S/c1-41(50-51(41)2)13-12-32(56)64-36-27(63-39(35(36)57)52-25-47-34-37(42)45-24-46-38(34)52)22-62-31(55)11-5-10-30(54)44-15-7-17-60-19-21-61-20-18-59-16-6-14-43-29(53)9-4-3-8-28-33-26(23-65-28)48-40(58)49-33/h24-28,33,35-36,39,50,57H,3-23H2,1-2H3,(H,43,53)(H,44,54)(H2,42,45,46)(H2,48,49,58)/t26-,27-,28-,33-,35-,36+,39-,41?,51?/m1/s1
InChIKeyDJJZAFVSRSFTLU-IVUOYEAWSA-N
XLogP0.03
TPSA303.65 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.10
LogP ≤ 50.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
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
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
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
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [3-[2-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]ethoxy]-2-phosphonooxypropyl] hydrogen phosphate
CID 11506390
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
[[(2R,3R,4R)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 162640003
[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 171934768
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 163482237
[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
CID 159528134
CID 159528134

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1NC1(C)CCC(=O)O[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.
What is the InChIKey of [(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?
The InChIKey is DJJZAFVSRSFTLU-IVUOYEAWSA-N. The full InChI is InChI=1S/C41H65N11O12S/c1-41(50-51(41)2)13-12-32(56)64-36-27(63-39(35(36)57)52-25-47-34-37(42)45-24-46-38(34)52)22-62-31(55)11-5-10-30(54)44-15-7-17-60-19-21-61-20-18-59-16-6-14-43-29(53)9-4-3-8-28-33-26(23-65-28)48-40(58)49-33/h24-28,33,35-36,39,50,57H,3-23H2,1-2H3,(H,43,53)(H,44,54)(H2,42,45,46)(H2,48,49,58)/t26-,27-,28-,33-,35-,36+,39-,41?,51?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 936.10 g/mol, XLogP of 0.03, 30 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166820581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).