(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol

C35H36N4O4Si — CID 165065217

IUPAC(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol
SMILESC#Cc1cccc(Cc2ncnc3c2ncn3[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C35H36N4O4Si/c1-5-24-13-12-14-25(19-24)20-28-30-33(37-22-36-28)39(23-38-30)34-32(41)31(40)29(43-34)21-42-44(35(2,3)4,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h1,6-19,22-23,29,31-32,34,40-41H,20-21H2,2-4H3/t29-,31-,32-,34-/m1/s1
InChIKeyZILOPXPOTDTRSK-UVBUXLLRSA-N
MW604.78 g/mol
LogP3.59
Rot. Bonds8

About (2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol (PubChem CID 165065217) has the molecular formula C35H36N4O4Si and a molecular weight of 604.78 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol
PubChem CID165065217
Molecular FormulaC35H36N4O4Si
Molecular Weight604.78 g/mol
Exact Mass604.25
IUPAC Name(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol
SMILESC#Cc1cccc(Cc2ncnc3c2ncn3[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C35H36N4O4Si/c1-5-24-13-12-14-25(19-24)20-28-30-33(37-22-36-28)39(23-38-30)34-32(41)31(40)29(43-34)21-42-44(35(2,3)4,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h1,6-19,22-23,29,31-32,34,40-41H,20-21H2,2-4H3/t29-,31-,32-,34-/m1/s1
InChIKeyZILOPXPOTDTRSK-UVBUXLLRSA-N
XLogP3.59
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.78
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
(2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol
CID 165065216
(2R,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 70810152
[(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate
CID 11017692
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
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
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 11059112
(2S,3R,4R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 124925214
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 3319542
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 22986922

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol (CID 165065217) is (2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol is C#Cc1cccc(Cc2ncnc3c2ncn3[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is ZILOPXPOTDTRSK-UVBUXLLRSA-N. The full InChI is InChI=1S/C35H36N4O4Si/c1-5-24-13-12-14-25(19-24)20-28-30-33(37-22-36-28)39(23-38-30)34-32(41)31(40)29(43-34)21-42-44(35(2,3)4,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h1,6-19,22-23,29,31-32,34,40-41H,20-21H2,2-4H3/t29-,31-,32-,34-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 604.78 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 165065217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).