N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide

C23H31N5O4Si — CID 67717718

IUPACN-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CC(O)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C23H31N5O4Si/c1-23(2,3)33(4,5)31-12-16-11-17(29)22(32-16)28-14-26-18-19(24-13-25-20(18)28)27-21(30)15-9-7-6-8-10-15/h6-10,13-14,16-17,22,29H,11-12H2,1-5H3,(H,24,25,27,30)/t16-,17?,22+/m0/s1
InChIKeyPNYQUIRWDOMANJ-LWCIBLMUSA-N
MW469.62 g/mol
LogP3.75
Rot. Bonds6

About N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 67717718) has the molecular formula C23H31N5O4Si and a molecular weight of 469.62 g/mol. Its IUPAC name is N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID67717718
Molecular FormulaC23H31N5O4Si
Molecular Weight469.62 g/mol
Exact Mass469.21
IUPAC NameN-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CC(O)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C23H31N5O4Si/c1-23(2,3)33(4,5)31-12-16-11-17(29)22(32-16)28-14-26-18-19(24-13-25-20(18)28)27-21(30)15-9-7-6-8-10-15/h6-10,13-14,16-17,22,29H,11-12H2,1-5H3,(H,24,25,27,30)/t16-,17?,22+/m0/s1
InChIKeyPNYQUIRWDOMANJ-LWCIBLMUSA-N
XLogP3.75
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142536252
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,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 177314930
methyl (2R,3R,4S)-2-(6-benzamidopurin-9-yl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxetane-3-carboxylate
CID 14192254
[(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
[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-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240
N-[9-[3-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90911609
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
N-[9-[(2R,3S,5R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 174151359

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide (CID 67717718) is N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide is CC(C)(C)[Si](C)(C)OC[C@@H]1CC(O)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1.
What is the InChIKey of N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is PNYQUIRWDOMANJ-LWCIBLMUSA-N. The full InChI is InChI=1S/C23H31N5O4Si/c1-23(2,3)33(4,5)31-12-16-11-17(29)22(32-16)28-14-26-18-19(24-13-25-20(18)28)27-21(30)15-9-7-6-8-10-15/h6-10,13-14,16-17,22,29H,11-12H2,1-5H3,(H,24,25,27,30)/t16-,17?,22+/m0/s1.
What are the key properties of N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 469.62 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 67717718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).