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

C33H43N5O4Si2 — CID 139714504

IUPAC[(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cnc3c(C=C[Si](C)(C)C)nc(N)nc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H43N5O4Si2/c1-23(39)41-27-20-29(38-22-35-30-26(18-19-43(5,6)7)36-32(34)37-31(30)38)42-28(27)21-40-44(33(2,3)4,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-19,22,27-29H,20-21H2,1-7H3,(H2,34,36,37)/t27-,28+,29+/m0/s1
InChIKeyKSCYUGTVWSTJHL-ZGIBFIJWSA-N
MW629.91 g/mol
LogP5.09
Rot. Bonds9

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

[(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 139714504) has the molecular formula C33H43N5O4Si2 and a molecular weight of 629.91 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
PubChem CID139714504
Molecular FormulaC33H43N5O4Si2
Molecular Weight629.91 g/mol
Exact Mass629.29
IUPAC Name[(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cnc3c(C=C[Si](C)(C)C)nc(N)nc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H43N5O4Si2/c1-23(39)41-27-20-29(38-22-35-30-26(18-19-43(5,6)7)36-32(34)37-31(30)38)42-28(27)21-40-44(33(2,3)4,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-19,22,27-29H,20-21H2,1-7H3,(H2,34,36,37)/t27-,28+,29+/m0/s1
InChIKeyKSCYUGTVWSTJHL-ZGIBFIJWSA-N
XLogP5.09
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.91
LogP ≤ 55.09
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-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 139714506
[(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
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
2-amino-9-[(2R,4S,5R)-4-triphenylsilyloxy-5-(triphenylsilyloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136717456
[(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
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate (CID 139714504) is [(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-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-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate is CC(=O)O[C@H]1C[C@H](n2cnc3c(C=C[Si](C)(C)C)nc(N)nc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate?
The InChIKey is KSCYUGTVWSTJHL-ZGIBFIJWSA-N. The full InChI is InChI=1S/C33H43N5O4Si2/c1-23(39)41-27-20-29(38-22-35-30-26(18-19-43(5,6)7)36-32(34)37-31(30)38)42-28(27)21-40-44(33(2,3)4,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-19,22,27-29H,20-21H2,1-7H3,(H2,34,36,37)/t27-,28+,29+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate?
[(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 629.91 g/mol, XLogP of 5.09, 9 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-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 139714504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).