ethyl 2-(7H-purin-8-yl)acetate

C9H10N4O2 — CID 54148149

IUPACethyl 2-(7H-purin-8-yl)acetate
SMILESCCOC(=O)Cc1nc2ncncc2[nH]1
InChIInChI=1S/C9H10N4O2/c1-2-15-8(14)3-7-12-6-4-10-5-11-9(6)13-7/h4-5H,2-3H2,1H3,(H,10,11,12,13)
InChIKeyOFVDYXHKZVQEIU-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.46
Rot. Bonds3

About ethyl 2-(7H-purin-8-yl)acetate

ethyl 2-(7H-purin-8-yl)acetate (PubChem CID 54148149) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is ethyl 2-(7H-purin-8-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7H-purin-8-yl)acetate
PubChem CID54148149
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Nameethyl 2-(7H-purin-8-yl)acetate
SMILESCCOC(=O)Cc1nc2ncncc2[nH]1
InChIInChI=1S/C9H10N4O2/c1-2-15-8(14)3-7-12-6-4-10-5-11-9(6)13-7/h4-5H,2-3H2,1H3,(H,10,11,12,13)
InChIKeyOFVDYXHKZVQEIU-UHFFFAOYSA-N
XLogP0.46
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7H-purin-8-yl)acetate?
The IUPAC name of ethyl 2-(7H-purin-8-yl)acetate (CID 54148149) is ethyl 2-(7H-purin-8-yl)acetate.
What is the SMILES notation for ethyl 2-(7H-purin-8-yl)acetate?
The canonical SMILES for ethyl 2-(7H-purin-8-yl)acetate is CCOC(=O)Cc1nc2ncncc2[nH]1.
What is the InChIKey of ethyl 2-(7H-purin-8-yl)acetate?
The InChIKey is OFVDYXHKZVQEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-2-15-8(14)3-7-12-6-4-10-5-11-9(6)13-7/h4-5H,2-3H2,1H3,(H,10,11,12,13).
What are the key properties of ethyl 2-(7H-purin-8-yl)acetate?
ethyl 2-(7H-purin-8-yl)acetate has a molecular weight of 206.20 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7H-purin-8-yl)acetate is sourced from PubChem (CID 54148149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).