N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide

C26H37N5O6Si — CID 177314930

IUPACN-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
SMILESCOCCO[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C26H37N5O6Si/c1-26(2,3)38(5,6)36-14-18-20(32)21(35-13-12-34-4)25(37-18)31-16-29-19-22(27-15-28-23(19)31)30-24(33)17-10-8-7-9-11-17/h7-11,15-16,18,20-21,25,32H,12-14H2,1-6H3,(H,27,28,30,33)/t18-,20-,21-,25-/m1/s1
InChIKeyGJFLMABSLXOIEM-GUQHISFFSA-N
MW543.70 g/mol
LogP3.39
Rot. Bonds10

About N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 177314930) has the molecular formula C26H37N5O6Si and a molecular weight of 543.70 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID177314930
Molecular FormulaC26H37N5O6Si
Molecular Weight543.70 g/mol
Exact Mass543.25
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
SMILESCOCCO[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C26H37N5O6Si/c1-26(2,3)38(5,6)36-14-18-20(32)21(35-13-12-34-4)25(37-18)31-16-29-19-22(27-15-28-23(19)31)30-24(33)17-10-8-7-9-11-17/h7-11,15-16,18,20-21,25,32H,12-14H2,1-6H3,(H,27,28,30,33)/t18-,20-,21-,25-/m1/s1
InChIKeyGJFLMABSLXOIEM-GUQHISFFSA-N
XLogP3.39
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801
N-[9-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142536252
methyl (2R,3R,4S)-2-(6-benzamidopurin-9-yl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxetane-3-carboxylate
CID 14192254
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
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
[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methyl sulfate
CID 174106765
[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] nitrate
CID 174107022
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide (CID 177314930) is N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide is COCCO[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is GJFLMABSLXOIEM-GUQHISFFSA-N. The full InChI is InChI=1S/C26H37N5O6Si/c1-26(2,3)38(5,6)36-14-18-20(32)21(35-13-12-34-4)25(37-18)31-16-29-19-22(27-15-28-23(19)31)30-24(33)17-10-8-7-9-11-17/h7-11,15-16,18,20-21,25,32H,12-14H2,1-6H3,(H,27,28,30,33)/t18-,20-,21-,25-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 543.70 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 177314930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).