[(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate

C30H35N5O4Si — CID 139714506

IUPAC[(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
SMILESC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C30H35N5O4Si/c1-6-23-27-28(34-29(31)33-23)35(19-32-27)26-17-24(38-20(2)36)25(39-26)18-37-40(30(3,4)5,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h6-16,19,24-26H,1,17-18H2,2-5H3,(H2,31,33,34)/t24-,25+,26+/m0/s1
InChIKeyTWSDQEODKUAQFN-JIMJEQGWSA-N
MW557.73 g/mol
LogP3.85
Rot. Bonds8

About [(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate

[(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 139714506) has the molecular formula C30H35N5O4Si and a molecular weight of 557.73 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
PubChem CID139714506
Molecular FormulaC30H35N5O4Si
Molecular Weight557.73 g/mol
Exact Mass557.25
IUPAC Name[(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
SMILESC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C30H35N5O4Si/c1-6-23-27-28(34-29(31)33-23)35(19-32-27)26-17-24(38-20(2)36)25(39-26)18-37-40(30(3,4)5,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h6-16,19,24-26H,1,17-18H2,2-5H3,(H2,31,33,34)/t24-,25+,26+/m0/s1
InChIKeyTWSDQEODKUAQFN-JIMJEQGWSA-N
XLogP3.85
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.73
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 139714504
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 136914028
N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-ethenylpurin-2-yl]-2-phenylacetamide
CID 102162741
2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136716474
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 53244322
9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine
CID 20656106
[(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate
CID 159170928
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
tert-butyl-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(6-ethenylpurin-9-yl)oxolan-2-yl]methoxy]-dimethylsilane
CID 171812020

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate (CID 139714506) is [(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate is C=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate?
The InChIKey is TWSDQEODKUAQFN-JIMJEQGWSA-N. The full InChI is InChI=1S/C30H35N5O4Si/c1-6-23-27-28(34-29(31)33-23)35(19-32-27)26-17-24(38-20(2)36)25(39-26)18-37-40(30(3,4)5,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h6-16,19,24-26H,1,17-18H2,2-5H3,(H2,31,33,34)/t24-,25+,26+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate?
[(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 557.73 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 139714506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).