3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile

C16H24ClN6O3P — CID 90013413

IUPAC3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile
SMILESCCOP(=O)(CCN(CCC#N)CCn1cnc2c(Cl)ncnc21)OCC
InChIInChI=1S/C16H24ClN6O3P/c1-3-25-27(24,26-4-2)11-10-22(7-5-6-18)8-9-23-13-21-14-15(17)19-12-20-16(14)23/h12-13H,3-5,7-11H2,1-2H3
InChIKeyMZJIKXSUUQXBLD-UHFFFAOYSA-N
MW414.83 g/mol
LogP2.96
Rot. Bonds12

About 3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile

3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile (PubChem CID 90013413) has the molecular formula C16H24ClN6O3P and a molecular weight of 414.83 g/mol. Its IUPAC name is 3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile
PubChem CID90013413
Molecular FormulaC16H24ClN6O3P
Molecular Weight414.83 g/mol
Exact Mass414.13
IUPAC Name3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile
SMILESCCOP(=O)(CCN(CCC#N)CCn1cnc2c(Cl)ncnc21)OCC
InChIInChI=1S/C16H24ClN6O3P/c1-3-25-27(24,26-4-2)11-10-22(7-5-6-18)8-9-23-13-21-14-15(17)19-12-20-16(14)23/h12-13H,3-5,7-11H2,1-2H3
InChIKeyMZJIKXSUUQXBLD-UHFFFAOYSA-N
XLogP2.96
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile?
The IUPAC name of 3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile (CID 90013413) is 3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile?
The canonical SMILES for 3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile is CCOP(=O)(CCN(CCC#N)CCn1cnc2c(Cl)ncnc21)OCC.
What is the InChIKey of 3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile?
The InChIKey is MZJIKXSUUQXBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN6O3P/c1-3-25-27(24,26-4-2)11-10-22(7-5-6-18)8-9-23-13-21-14-15(17)19-12-20-16(14)23/h12-13H,3-5,7-11H2,1-2H3.
What are the key properties of 3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile?
3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile has a molecular weight of 414.83 g/mol, XLogP of 2.96, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile is sourced from PubChem (CID 90013413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).