(2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol

C36H34N4O4Si — CID 165065216

IUPAC(2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1cnc2c(CCc3ccccc3)ncnc21
InChIInChI=1S/C36H34N4O4Si/c41-33-31(23-43-45(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29)44-36(34(33)42)40-25-39-32-30(37-24-38-35(32)40)22-21-26-13-5-1-6-14-26/h1-20,24-25,31,33-34,36,41-42H,21-23H2/t31-,33-,34-,36-/m1/s1
InChIKeyXWNJEONOUBILBJ-YDXJMRNDSA-N
MW614.78 g/mol
LogP2.91
Rot. Bonds10

About (2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol (PubChem CID 165065216) has the molecular formula C36H34N4O4Si and a molecular weight of 614.78 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol
PubChem CID165065216
Molecular FormulaC36H34N4O4Si
Molecular Weight614.78 g/mol
Exact Mass614.23
IUPAC Name(2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1cnc2c(CCc3ccccc3)ncnc21
InChIInChI=1S/C36H34N4O4Si/c41-33-31(23-43-45(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29)44-36(34(33)42)40-25-39-32-30(37-24-38-35(32)40)22-21-26-13-5-1-6-14-26/h1-20,24-25,31,33-34,36,41-42H,21-23H2/t31-,33-,34-,36-/m1/s1
InChIKeyXWNJEONOUBILBJ-YDXJMRNDSA-N
XLogP2.91
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(3-ethynylphenyl)methyl]purin-9-yl]oxolane-3,4-diol
CID 165065217
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(2-phenylethyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293438
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-propylpurin-9-yl)oxolane-3,4-diol
CID 57398955
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
[[(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
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 25173333
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[methyl(diphenyl)silyl]oxy-2-[[methyl(diphenyl)silyl]oxymethyl]oxolan-3-ol
CID 24866592

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol (CID 165065216) is (2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1cnc2c(CCc3ccccc3)ncnc21.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol?
The InChIKey is XWNJEONOUBILBJ-YDXJMRNDSA-N. The full InChI is InChI=1S/C36H34N4O4Si/c41-33-31(23-43-45(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29)44-36(34(33)42)40-25-39-32-30(37-24-38-35(32)40)22-21-26-13-5-1-6-14-26/h1-20,24-25,31,33-34,36,41-42H,21-23H2/t31-,33-,34-,36-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol has a molecular weight of 614.78 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 165065216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).