2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride

C11H18ClN5O3 — CID 110180579

IUPAC2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride
SMILESCn1c(=O)c2c(ncn2CCOCC[NH3+])n(C)c1=O.[Cl-]
InChIInChI=1S/C11H17N5O3.ClH/c1-14-9-8(10(17)15(2)11(14)18)16(7-13-9)4-6-19-5-3-12;/h7H,3-6,12H2,1-2H3;1H
InChIKeyMOOZCSRSQABSOO-UHFFFAOYSA-N
MW303.75 g/mol
LogP-5.30
Rot. Bonds5

About 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride

2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride (PubChem CID 110180579) has the molecular formula C11H18ClN5O3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride.

Molecular Properties

Compound Name2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride
PubChem CID110180579
Molecular FormulaC11H18ClN5O3
Molecular Weight303.75 g/mol
Exact Mass303.11
IUPAC Name2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride
SMILESCn1c(=O)c2c(ncn2CCOCC[NH3+])n(C)c1=O.[Cl-]
InChIInChI=1S/C11H17N5O3.ClH/c1-14-9-8(10(17)15(2)11(14)18)16(7-13-9)4-6-19-5-3-12;/h7H,3-6,12H2,1-2H3;1H
InChIKeyMOOZCSRSQABSOO-UHFFFAOYSA-N
XLogP-5.30
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 5-5.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
1,3-dimethyl-7-[2-[2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]purine-2,6-dione;hydrochloride
CID 110180837
7-[2-[bis(2,2,2-trifluoroethyl)phosphanylmethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 57129559
7-[2-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110180881
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride?
The IUPAC name of 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride (CID 110180579) is 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride.
What is the SMILES notation for 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride?
The canonical SMILES for 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride is Cn1c(=O)c2c(ncn2CCOCC[NH3+])n(C)c1=O.[Cl-].
What is the InChIKey of 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride?
The InChIKey is MOOZCSRSQABSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3.ClH/c1-14-9-8(10(17)15(2)11(14)18)16(7-13-9)4-6-19-5-3-12;/h7H,3-6,12H2,1-2H3;1H.
What are the key properties of 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride?
2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride has a molecular weight of 303.75 g/mol, XLogP of -5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride is sourced from PubChem (CID 110180579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).