N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide

C23H24N5O4P — CID 155568416

IUPACN-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide
SMILESCCOP(=O)(Cn1cnc2c(NC(=O)c3cccc(-c4ccccc4)c3)ncnc21)OCC
InChIInChI=1S/C23H24N5O4P/c1-3-31-33(30,32-4-2)16-28-15-26-20-21(24-14-25-22(20)28)27-23(29)19-12-8-11-18(13-19)17-9-6-5-7-10-17/h5-15H,3-4,16H2,1-2H3,(H,24,25,27,29)
InChIKeyZCRPAIFYLUYMLA-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.97
Rot. Bonds9

About N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide

N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide (PubChem CID 155568416) has the molecular formula C23H24N5O4P and a molecular weight of 465.45 g/mol. Its IUPAC name is N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide
PubChem CID155568416
Molecular FormulaC23H24N5O4P
Molecular Weight465.45 g/mol
Exact Mass465.16
IUPAC NameN-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide
SMILESCCOP(=O)(Cn1cnc2c(NC(=O)c3cccc(-c4ccccc4)c3)ncnc21)OCC
InChIInChI=1S/C23H24N5O4P/c1-3-31-33(30,32-4-2)16-28-15-26-20-21(24-14-25-22(20)28)27-23(29)19-12-8-11-18(13-19)17-9-6-5-7-10-17/h5-15H,3-4,16H2,1-2H3,(H,24,25,27,29)
InChIKeyZCRPAIFYLUYMLA-UHFFFAOYSA-N
XLogP4.97
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide?
The IUPAC name of N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide (CID 155568416) is N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide.
What is the SMILES notation for N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide?
The canonical SMILES for N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide is CCOP(=O)(Cn1cnc2c(NC(=O)c3cccc(-c4ccccc4)c3)ncnc21)OCC.
What is the InChIKey of N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide?
The InChIKey is ZCRPAIFYLUYMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N5O4P/c1-3-31-33(30,32-4-2)16-28-15-26-20-21(24-14-25-22(20)28)27-23(29)19-12-8-11-18(13-19)17-9-6-5-7-10-17/h5-15H,3-4,16H2,1-2H3,(H,24,25,27,29).
What are the key properties of N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide?
N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide has a molecular weight of 465.45 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(diethoxyphosphorylmethyl)purin-6-yl]-3-phenylbenzamide is sourced from PubChem (CID 155568416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).