N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide

C43H47N5O6Si — CID 18639237

IUPACN-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESCOOC([C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H47N5O6Si/c1-42(2,3)55(5,6)54-35-34(49)41(48-28-46-33-38(44-27-45-39(33)48)47-40(50)29-19-11-7-12-20-29)52-36(35)37(53-51-4)43(30-21-13-8-14-22-30,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-28,34-37,41,49H,1-6H3,(H,44,45,47,50)/t34-,35+,36+,37?,41-/m1/s1
InChIKeyDLIWMJHYXSGHPI-RHTLODGISA-N
MW757.96 g/mol
LogP7.71
Rot. Bonds12

About N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 18639237) has the molecular formula C43H47N5O6Si and a molecular weight of 757.96 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID18639237
Molecular FormulaC43H47N5O6Si
Molecular Weight757.96 g/mol
Exact Mass757.33
IUPAC NameN-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESCOOC([C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H47N5O6Si/c1-42(2,3)55(5,6)54-35-34(49)41(48-28-46-33-38(44-27-45-39(33)48)47-40(50)29-19-11-7-12-20-29)52-36(35)37(53-51-4)43(30-21-13-8-14-22-30,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-28,34-37,41,49H,1-6H3,(H,44,45,47,50)/t34-,35+,36+,37?,41-/m1/s1
InChIKeyDLIWMJHYXSGHPI-RHTLODGISA-N
XLogP7.71
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.96
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 18639237) is N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide is COOC([C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is DLIWMJHYXSGHPI-RHTLODGISA-N. The full InChI is InChI=1S/C43H47N5O6Si/c1-42(2,3)55(5,6)54-35-34(49)41(48-28-46-33-38(44-27-45-39(33)48)47-40(50)29-19-11-7-12-20-29)52-36(35)37(53-51-4)43(30-21-13-8-14-22-30,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-28,34-37,41,49H,1-6H3,(H,44,45,47,50)/t34-,35+,36+,37?,41-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 757.96 g/mol, XLogP of 7.71, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(1-methylperoxy-2,2,2-triphenylethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 18639237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).