N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine

C16H24ClN6O3P — CID 140670740

IUPACN-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine
SMILES[C-]#[N+]CCN(CCn1cnc2c(Cl)ncnc21)CCP(=O)(OCC)OCC
InChIInChI=1S/C16H24ClN6O3P/c1-4-25-27(24,26-5-2)11-10-22(7-6-18-3)8-9-23-13-21-14-15(17)19-12-20-16(14)23/h12-13H,4-11H2,1-2H3
InChIKeyKLKGJDBGPZRXIN-UHFFFAOYSA-N
MW414.83 g/mol
LogP2.97
Rot. Bonds12

About N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine

N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine (PubChem CID 140670740) has the molecular formula C16H24ClN6O3P and a molecular weight of 414.83 g/mol. Its IUPAC name is N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine.

Molecular Properties

Compound NameN-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine
PubChem CID140670740
Molecular FormulaC16H24ClN6O3P
Molecular Weight414.83 g/mol
Exact Mass414.13
IUPAC NameN-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine
SMILES[C-]#[N+]CCN(CCn1cnc2c(Cl)ncnc21)CCP(=O)(OCC)OCC
InChIInChI=1S/C16H24ClN6O3P/c1-4-25-27(24,26-5-2)11-10-22(7-6-18-3)8-9-23-13-21-14-15(17)19-12-20-16(14)23/h12-13H,4-11H2,1-2H3
InChIKeyKLKGJDBGPZRXIN-UHFFFAOYSA-N
XLogP2.97
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(6-chloropurin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanenitrile
CID 90013413
methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate
CID 136623206
ethyl 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]acetate
CID 136623210
[4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid
CID 46844941
9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine
CID 10088910
(1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol
CID 10835091
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
CID 46186476
2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid
CID 136997449
4-[(6-chloropurin-9-yl)methyl]-N-hydroxybenzamide
CID 177371892
6-chloro-9-(5,5-difluoropent-4-enyl)purine
CID 57168713
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine?
The IUPAC name of N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine (CID 140670740) is N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine.
What is the SMILES notation for N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine?
The canonical SMILES for N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine is [C-]#[N+]CCN(CCn1cnc2c(Cl)ncnc21)CCP(=O)(OCC)OCC.
What is the InChIKey of N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine?
The InChIKey is KLKGJDBGPZRXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN6O3P/c1-4-25-27(24,26-5-2)11-10-22(7-6-18-3)8-9-23-13-21-14-15(17)19-12-20-16(14)23/h12-13H,4-11H2,1-2H3.
What are the key properties of N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine?
N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine has a molecular weight of 414.83 g/mol, XLogP of 2.97, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-chloropurin-9-yl)ethyl]-N-(2-diethoxyphosphorylethyl)-2-isocyanoethanamine is sourced from PubChem (CID 140670740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).