N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

C46H36N6O8 — CID 56661911

IUPACN-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESO=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1
InChIInChI=1S/C46H36N6O8/c53-27-46-28-59-36(37(46)58-26-30-16-6-1-7-17-30)44(60-46)50-29-47-35-38(50)48-45(52(42(56)33-22-12-4-13-23-33)43(57)34-24-14-5-15-25-34)49-39(35)51(40(54)31-18-8-2-9-19-31)41(55)32-20-10-3-11-21-32/h1-25,29,36-37,44,53H,26-28H2/t36-,37+,44-,46+/m1/s1
InChIKeyAVWPJJJVUOABID-NFRMGEJDSA-N
MW800.83 g/mol
LogP6.04
Rot. Bonds11

About N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (PubChem CID 56661911) has the molecular formula C46H36N6O8 and a molecular weight of 800.83 g/mol. Its IUPAC name is N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
PubChem CID56661911
Molecular FormulaC46H36N6O8
Molecular Weight800.83 g/mol
Exact Mass800.26
IUPAC NameN-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESO=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1
InChIInChI=1S/C46H36N6O8/c53-27-46-28-59-36(37(46)58-26-30-16-6-1-7-17-30)44(60-46)50-29-47-35-38(50)48-45(52(42(56)33-22-12-4-13-23-33)43(57)34-24-14-5-15-25-34)49-39(35)51(40(54)31-18-8-2-9-19-31)41(55)32-20-10-3-11-21-32/h1-25,29,36-37,44,53H,26-28H2/t36-,37+,44-,46+/m1/s1
InChIKeyAVWPJJJVUOABID-NFRMGEJDSA-N
XLogP6.04
TPSA166.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.83
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The IUPAC name of N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (CID 56661911) is N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The canonical SMILES for N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1.
What is the InChIKey of N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The InChIKey is AVWPJJJVUOABID-NFRMGEJDSA-N. The full InChI is InChI=1S/C46H36N6O8/c53-27-46-28-59-36(37(46)58-26-30-16-6-1-7-17-30)44(60-46)50-29-47-35-38(50)48-45(52(42(56)33-22-12-4-13-23-33)43(57)34-24-14-5-15-25-34)49-39(35)51(40(54)31-18-8-2-9-19-31)41(55)32-20-10-3-11-21-32/h1-25,29,36-37,44,53H,26-28H2/t36-,37+,44-,46+/m1/s1.
What are the key properties of N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide has a molecular weight of 800.83 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 56661911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).