2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid

C15H26N7O4P — CID 90031116

IUPAC2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid
SMILESCCN1CN(CCN(CC#N)CCP(=O)(O)O)c2nc(N)n(CC)c(=O)c21
InChIInChI=1S/C15H26N7O4P/c1-3-20-11-21(8-7-19(6-5-16)9-10-27(24,25)26)13-12(20)14(23)22(4-2)15(17)18-13/h3-4,6-11H2,1-2H3,(H2,17,18)(H2,24,25,26)
InChIKeyRNSHOFPELQLCTH-UHFFFAOYSA-N
MW399.39 g/mol
LogP-0.55
Rot. Bonds9

About 2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid

2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid (PubChem CID 90031116) has the molecular formula C15H26N7O4P and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid
PubChem CID90031116
Molecular FormulaC15H26N7O4P
Molecular Weight399.39 g/mol
Exact Mass399.18
IUPAC Name2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid
SMILESCCN1CN(CCN(CC#N)CCP(=O)(O)O)c2nc(N)n(CC)c(=O)c21
InChIInChI=1S/C15H26N7O4P/c1-3-20-11-21(8-7-19(6-5-16)9-10-27(24,25)26)13-12(20)14(23)22(4-2)15(17)18-13/h3-4,6-11H2,1-2H3,(H2,17,18)(H2,24,25,26)
InChIKeyRNSHOFPELQLCTH-UHFFFAOYSA-N
XLogP-0.55
TPSA151.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid?
The IUPAC name of 2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid (CID 90031116) is 2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid.
What is the SMILES notation for 2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid?
The canonical SMILES for 2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid is CCN1CN(CCN(CC#N)CCP(=O)(O)O)c2nc(N)n(CC)c(=O)c21.
What is the InChIKey of 2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid?
The InChIKey is RNSHOFPELQLCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N7O4P/c1-3-20-11-21(8-7-19(6-5-16)9-10-27(24,25)26)13-12(20)14(23)22(4-2)15(17)18-13/h3-4,6-11H2,1-2H3,(H2,17,18)(H2,24,25,26).
What are the key properties of 2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid?
2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid has a molecular weight of 399.39 g/mol, XLogP of -0.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-1,7-diethyl-6-oxo-8H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid is sourced from PubChem (CID 90031116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).