[(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate

C25H42N4O6Si2 — CID 70799502

IUPAC[(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate
SMILESCC(=O)O[C@H]1C(n2cnc3c(OCC[Si](C)(C)C)ncnc32)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]21
InChIInChI=1S/C25H42N4O6Si2/c1-16(30)33-20-19-17(13-32-37(35-19,24(2,3)4)25(5,6)7)34-23(20)29-15-28-18-21(29)26-14-27-22(18)31-11-12-36(8,9)10/h14-15,17,19-20,23H,11-13H2,1-10H3/t17-,19-,20-,23?/m1/s1
InChIKeyIEEWPJLLACWTLE-PSBUXNCMSA-N
MW550.81 g/mol
LogP4.83
Rot. Bonds6

About [(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate

[(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate (PubChem CID 70799502) has the molecular formula C25H42N4O6Si2 and a molecular weight of 550.81 g/mol. Its IUPAC name is [(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate.

Molecular Properties

Compound Name[(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate
PubChem CID70799502
Molecular FormulaC25H42N4O6Si2
Molecular Weight550.81 g/mol
Exact Mass550.26
IUPAC Name[(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate
SMILESCC(=O)O[C@H]1C(n2cnc3c(OCC[Si](C)(C)C)ncnc32)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]21
InChIInChI=1S/C25H42N4O6Si2/c1-16(30)33-20-19-17(13-32-37(35-19,24(2,3)4)25(5,6)7)34-23(20)29-15-28-18-21(29)26-14-27-22(18)31-11-12-36(8,9)10/h14-15,17,19-20,23H,11-13H2,1-10H3/t17-,19-,20-,23?/m1/s1
InChIKeyIEEWPJLLACWTLE-PSBUXNCMSA-N
XLogP4.83
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.81
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate with MolForge

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Related Compounds

[(4aR,6R,7R,7aR)-2,2-ditert-butyl-6-[6-(3-phenylphenyl)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane
CID 154335342
N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide
CID 91154402
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-(2-trimethylsilylethoxymethoxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 11814149
9-[(4aS,6R,7R,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-amino-1H-purin-6-one
CID 137203032
CID 90086112
CID 90086112
N'-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 136652187
CID 90086092
CID 90086092
[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate
CID 15115677
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 85115631
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924

Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate?
The IUPAC name of [(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate (CID 70799502) is [(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate.
What is the SMILES notation for [(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate?
The canonical SMILES for [(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate is CC(=O)O[C@H]1C(n2cnc3c(OCC[Si](C)(C)C)ncnc32)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]21.
What is the InChIKey of [(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate?
The InChIKey is IEEWPJLLACWTLE-PSBUXNCMSA-N. The full InChI is InChI=1S/C25H42N4O6Si2/c1-16(30)33-20-19-17(13-32-37(35-19,24(2,3)4)25(5,6)7)34-23(20)29-15-28-18-21(29)26-14-27-22(18)31-11-12-36(8,9)10/h14-15,17,19-20,23H,11-13H2,1-10H3/t17-,19-,20-,23?/m1/s1.
What are the key properties of [(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate?
[(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate has a molecular weight of 550.81 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,7aR)-2,2-ditert-butyl-6-[6-(2-trimethylsilylethoxy)purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl] acetate is sourced from PubChem (CID 70799502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).