N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide

C38H37ClN7O4P — CID 73301518

IUPACN-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
SMILESCN(C)P(=O)(Cl)OCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C38H37ClN7O4P/c1-44(2)51(39,48)49-25-32-23-45(38(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31)24-33(50-32)46-27-42-34-35(40-26-41-36(34)46)43-37(47)28-15-7-3-8-16-28/h3-22,26-27,32-33H,23-25H2,1-2H3,(H,40,41,43,47)
InChIKeyHRNHOEBQNIMEGD-UHFFFAOYSA-N
MW722.19 g/mol
LogP7.20
Rot. Bonds11

About N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide

N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide (PubChem CID 73301518) has the molecular formula C38H37ClN7O4P and a molecular weight of 722.19 g/mol. Its IUPAC name is N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
PubChem CID73301518
Molecular FormulaC38H37ClN7O4P
Molecular Weight722.19 g/mol
Exact Mass721.23
IUPAC NameN-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
SMILESCN(C)P(=O)(Cl)OCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C38H37ClN7O4P/c1-44(2)51(39,48)49-25-32-23-45(38(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31)24-33(50-32)46-27-42-34-35(40-26-41-36(34)46)43-37(47)28-15-7-3-8-16-28/h3-22,26-27,32-33H,23-25H2,1-2H3,(H,40,41,43,47)
InChIKeyHRNHOEBQNIMEGD-UHFFFAOYSA-N
XLogP7.20
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.19
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide (CID 73301518) is N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide is CN(C)P(=O)(Cl)OCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1.
What is the InChIKey of N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
The InChIKey is HRNHOEBQNIMEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN7O4P/c1-44(2)51(39,48)49-25-32-23-45(38(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31)24-33(50-32)46-27-42-34-35(40-26-41-36(34)46)43-37(47)28-15-7-3-8-16-28/h3-22,26-27,32-33H,23-25H2,1-2H3,(H,40,41,43,47).
What are the key properties of N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide?
N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide has a molecular weight of 722.19 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 73301518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).