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

C36H32N6O3 — CID 71572366

IUPACN-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(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)
InChIKeyXFQQPEYYQOKYTE-UHFFFAOYSA-N
MW596.69 g/mol
LogP5.26
Rot. Bonds8

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

N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide (PubChem CID 71572366) has the molecular formula C36H32N6O3 and a molecular weight of 596.69 g/mol. Its IUPAC name is N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
PubChem CID71572366
Molecular FormulaC36H32N6O3
Molecular Weight596.69 g/mol
Exact Mass596.25
IUPAC NameN-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(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)
InChIKeyXFQQPEYYQOKYTE-UHFFFAOYSA-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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Related Compounds

N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591210
N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
N-[9-[(2R,3R,4S,5R)-3-deuterio-5-[deuterio(hydroxy)(113C)methyl]-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl]benzamide
CID 119080291
N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591212
[(2S,6R)-6-purin-9-yl-4-tritylmorpholin-2-yl]methanol
CID 155660909
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90477184
[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid
CID 166099186
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione;N-[1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide;methane
CID 157076337

Frequently Asked Questions

What is the IUPAC name of N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide (CID 71572366) is N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(CO)O1)c1ccccc1.
What is the InChIKey of N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
The InChIKey is XFQQPEYYQOKYTE-UHFFFAOYSA-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).
What are the key properties of N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
N-[9-[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-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 71572366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).