ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate

C16H22N8O2 — CID 141482854

IUPACethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate
SMILESCCOC(=O)CCCCCn1cc(Cn2cnc3c(N)ncnc32)nn1
InChIInChI=1S/C16H22N8O2/c1-2-26-13(25)6-4-3-5-7-24-9-12(21-22-24)8-23-11-20-14-15(17)18-10-19-16(14)23/h9-11H,2-8H2,1H3,(H2,17,18,19)
InChIKeyVQGNVOWVVGWARB-UHFFFAOYSA-N
MW358.41 g/mol
LogP1.17
Rot. Bonds9

About ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate

ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate (PubChem CID 141482854) has the molecular formula C16H22N8O2 and a molecular weight of 358.41 g/mol. Its IUPAC name is ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate
PubChem CID141482854
Molecular FormulaC16H22N8O2
Molecular Weight358.41 g/mol
Exact Mass358.19
IUPAC Nameethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate
SMILESCCOC(=O)CCCCCn1cc(Cn2cnc3c(N)ncnc32)nn1
InChIInChI=1S/C16H22N8O2/c1-2-26-13(25)6-4-3-5-7-24-9-12(21-22-24)8-23-11-20-14-15(17)18-10-19-16(14)23/h9-11H,2-8H2,1H3,(H2,17,18,19)
InChIKeyVQGNVOWVVGWARB-UHFFFAOYSA-N
XLogP1.17
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate?
The IUPAC name of ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate (CID 141482854) is ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate.
What is the SMILES notation for ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate?
The canonical SMILES for ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate is CCOC(=O)CCCCCn1cc(Cn2cnc3c(N)ncnc32)nn1.
What is the InChIKey of ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate?
The InChIKey is VQGNVOWVVGWARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O2/c1-2-26-13(25)6-4-3-5-7-24-9-12(21-22-24)8-23-11-20-14-15(17)18-10-19-16(14)23/h9-11H,2-8H2,1H3,(H2,17,18,19).
What are the key properties of ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate?
ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate has a molecular weight of 358.41 g/mol, XLogP of 1.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]hexanoate is sourced from PubChem (CID 141482854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).