N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide

C31H51ClFN5O5Si3 — CID 166015837

IUPACN-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(Cl)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC4[C@]3(F)C#C[Si](C)(C)C)c2n1
InChIInChI=1S/C31H51ClFN5O5Si3/c1-18(2)28(39)37-30-35-26(32)24-27(36-30)38(17-34-24)29-31(33,14-15-44(11,12)13)25-23(41-29)16-40-45(19(3)4,20(5)6)43-46(42-25,21(7)8)22(9)10/h17-23,25,29H,16H2,1-13H3,(H,35,36,37,39)/t23-,25?,29-,31-/m1/s1
InChIKeyXFTSPANLHJFHMO-YHBPSVDSSA-N
MW712.49 g/mol
LogP7.52
Rot. Bonds7

About N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide

N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide (PubChem CID 166015837) has the molecular formula C31H51ClFN5O5Si3 and a molecular weight of 712.49 g/mol. Its IUPAC name is N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide
PubChem CID166015837
Molecular FormulaC31H51ClFN5O5Si3
Molecular Weight712.49 g/mol
Exact Mass711.29
IUPAC NameN-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(Cl)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC4[C@]3(F)C#C[Si](C)(C)C)c2n1
InChIInChI=1S/C31H51ClFN5O5Si3/c1-18(2)28(39)37-30-35-26(32)24-27(36-30)38(17-34-24)29-31(33,14-15-44(11,12)13)25-23(41-29)16-40-45(19(3)4,20(5)6)43-46(42-25,21(7)8)22(9)10/h17-23,25,29H,16H2,1-13H3,(H,35,36,37,39)/t23-,25?,29-,31-/m1/s1
InChIKeyXFTSPANLHJFHMO-YHBPSVDSSA-N
XLogP7.52
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.49
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide with MolForge

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Related Compounds

N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide;N-[9-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide;N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide
CID 159089112
N-[9-[(6aR,8R,9S)-2,2,4,4-tetra(propan-2-yl)-9-trimethylsilyloxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide
CID 166015859
N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide;(2R,3R,4S,5R)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 157199863
N-[7-[(6aR,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methylpropanamide
CID 123344760
N-[9-[(6aR,8R,9R)-9-(acetylcarbamoylamino)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-ethoxypurin-2-yl]acetamide
CID 90194708
N-[9-[(6aR,9aR)-9-iodo-2,2,4,4-tetra(propan-2-yl)-6a-(2-triethylsilylethynyl)-6,8,9,9a-tetrahydrothieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]acetamide
CID 171756511
CID 158466717
CID 158466717
N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide
CID 90194732
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
9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one
CID 136880809
(6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 15051907
N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide
CID 166015986

Frequently Asked Questions

What is the IUPAC name of N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide (CID 166015837) is N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(Cl)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC4[C@]3(F)C#C[Si](C)(C)C)c2n1.
What is the InChIKey of N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide?
The InChIKey is XFTSPANLHJFHMO-YHBPSVDSSA-N. The full InChI is InChI=1S/C31H51ClFN5O5Si3/c1-18(2)28(39)37-30-35-26(32)24-27(36-30)38(17-34-24)29-31(33,14-15-44(11,12)13)25-23(41-29)16-40-45(19(3)4,20(5)6)43-46(42-25,21(7)8)22(9)10/h17-23,25,29H,16H2,1-13H3,(H,35,36,37,39)/t23-,25?,29-,31-/m1/s1.
What are the key properties of N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide?
N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide has a molecular weight of 712.49 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 166015837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).