methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate

C58H69N5O10Si2 — CID 102161585

IUPACmethyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](O)[C@@H](OCc2ccccc2)[C@@H](O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C58H69N5O10Si2/c1-57(2,3)74(40-25-15-9-16-26-40,41-27-17-10-18-28-41)69-35-45-44(33-47(64)67-7)49(65)52(68-34-39-23-13-8-14-24-39)56(72-45)73-51-46(71-55(50(51)66)63-38-62-48-53(59)60-37-61-54(48)63)36-70-75(58(4,5)6,42-29-19-11-20-30-42)43-31-21-12-22-32-43/h8-32,37-38,44-46,49-52,55-56,65-66H,33-36H2,1-7H3,(H2,59,60,61)/t44-,45-,46-,49+,50-,51-,52-,55-,56-/m1/s1
InChIKeyKKDLDIJVQMBHDG-VMXHMCMFSA-N
MW1052.39 g/mol
LogP6.06
Rot. Bonds18

About methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate

methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate (PubChem CID 102161585) has the molecular formula C58H69N5O10Si2 and a molecular weight of 1052.39 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate
PubChem CID102161585
Molecular FormulaC58H69N5O10Si2
Molecular Weight1052.39 g/mol
Exact Mass1051.46
IUPAC Namemethyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](O)[C@@H](OCc2ccccc2)[C@@H](O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C58H69N5O10Si2/c1-57(2,3)74(40-25-15-9-16-26-40,41-27-17-10-18-28-41)69-35-45-44(33-47(64)67-7)49(65)52(68-34-39-23-13-8-14-24-39)56(72-45)73-51-46(71-55(50(51)66)63-38-62-48-53(59)60-37-61-54(48)63)36-70-75(58(4,5)6,42-29-19-11-20-30-42)43-31-21-12-22-32-43/h8-32,37-38,44-46,49-52,55-56,65-66H,33-36H2,1-7H3,(H2,59,60,61)/t44-,45-,46-,49+,50-,51-,52-,55-,56-/m1/s1
InChIKeyKKDLDIJVQMBHDG-VMXHMCMFSA-N
XLogP6.06
TPSA191.76 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.39
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate
CID 134459860
methyl 2-[(1R,2S,4S)-4-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentyl]acetate
CID 101357912
2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetic acid
CID 134460357
N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 102410891
(2R,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 70810152
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one
CID 10258413
9-[(1R,2R,3S)-2,3-bis[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentyl]purin-6-amine
CID 18657707
(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[methyl(diphenyl)silyl]oxy-2-[[methyl(diphenyl)silyl]oxymethyl]oxolan-3-ol
CID 24866592
[(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate
CID 85469648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate (CID 102161585) is methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate is COC(=O)C[C@H]1[C@H](O)[C@@H](OCc2ccccc2)[C@@H](O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate?
The InChIKey is KKDLDIJVQMBHDG-VMXHMCMFSA-N. The full InChI is InChI=1S/C58H69N5O10Si2/c1-57(2,3)74(40-25-15-9-16-26-40,41-27-17-10-18-28-41)69-35-45-44(33-47(64)67-7)49(65)52(68-34-39-23-13-8-14-24-39)56(72-45)73-51-46(71-55(50(51)66)63-38-62-48-53(59)60-37-61-54(48)63)36-70-75(58(4,5)6,42-29-19-11-20-30-42)43-31-21-12-22-32-43/h8-32,37-38,44-46,49-52,55-56,65-66H,33-36H2,1-7H3,(H2,59,60,61)/t44-,45-,46-,49+,50-,51-,52-,55-,56-/m1/s1.
What are the key properties of methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate?
methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate has a molecular weight of 1052.39 g/mol, XLogP of 6.06, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate is sourced from PubChem (CID 102161585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).