N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide

C36H32N6O3 — CID 16662127

IUPACN-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C36H32N6O3/c43-23-30-21-41(36(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29)22-31(45-30)42-25-39-32-33(37-24-38-34(32)42)40-35(44)26-13-5-1-6-14-26/h1-20,24-25,30-31,43H,21-23H2,(H,37,38,40,44)/t30-,31+/m0/s1
InChIKeyXFQQPEYYQOKYTE-IOWSJCHKSA-N
MW596.69 g/mol
LogP5.26
Rot. Bonds8

About N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide

N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide (PubChem CID 16662127) has the molecular formula C36H32N6O3 and a molecular weight of 596.69 g/mol. Its IUPAC name is N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
PubChem CID16662127
Molecular FormulaC36H32N6O3
Molecular Weight596.69 g/mol
Exact Mass596.25
IUPAC NameN-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C36H32N6O3/c43-23-30-21-41(36(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29)22-31(45-30)42-25-39-32-33(37-24-38-34(32)42)40-35(44)26-13-5-1-6-14-26/h1-20,24-25,30-31,43H,21-23H2,(H,37,38,40,44)/t30-,31+/m0/s1
InChIKeyXFQQPEYYQOKYTE-IOWSJCHKSA-N
XLogP5.26
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide (CID 16662127) is N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2[C@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](CO)O1)c1ccccc1.
What is the InChIKey of N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
The InChIKey is XFQQPEYYQOKYTE-IOWSJCHKSA-N. The full InChI is InChI=1S/C36H32N6O3/c43-23-30-21-41(36(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29)22-31(45-30)42-25-39-32-33(37-24-38-34(32)42)40-35(44)26-13-5-1-6-14-26/h1-20,24-25,30-31,43H,21-23H2,(H,37,38,40,44)/t30-,31+/m0/s1.
What are the key properties of N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide has a molecular weight of 596.69 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 16662127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).