ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate

C23H28N8O2 — CID 141482810

IUPACethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1cc(-c2ccc(Cn3cnc4c(N)ncnc43)cc2)nn1
InChIInChI=1S/C23H28N8O2/c1-2-33-20(32)7-5-3-4-6-12-31-14-19(28-29-31)18-10-8-17(9-11-18)13-30-16-27-21-22(24)25-15-26-23(21)30/h8-11,14-16H,2-7,12-13H2,1H3,(H2,24,25,26)
InChIKeyVAGLORMFAPUGBI-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.23
Rot. Bonds11

About ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate

ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate (PubChem CID 141482810) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate
PubChem CID141482810
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Nameethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1cc(-c2ccc(Cn3cnc4c(N)ncnc43)cc2)nn1
InChIInChI=1S/C23H28N8O2/c1-2-33-20(32)7-5-3-4-6-12-31-14-19(28-29-31)18-10-8-17(9-11-18)13-30-16-27-21-22(24)25-15-26-23(21)30/h8-11,14-16H,2-7,12-13H2,1H3,(H2,24,25,26)
InChIKeyVAGLORMFAPUGBI-UHFFFAOYSA-N
XLogP3.23
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.23
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 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate?
The IUPAC name of ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate (CID 141482810) is ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate is CCOC(=O)CCCCCCn1cc(-c2ccc(Cn3cnc4c(N)ncnc43)cc2)nn1.
What is the InChIKey of ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate?
The InChIKey is VAGLORMFAPUGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-2-33-20(32)7-5-3-4-6-12-31-14-19(28-29-31)18-10-8-17(9-11-18)13-30-16-27-21-22(24)25-15-26-23(21)30/h8-11,14-16H,2-7,12-13H2,1H3,(H2,24,25,26).
What are the key properties of ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate?
ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate has a molecular weight of 448.53 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate is sourced from PubChem (CID 141482810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).