ethyl 2-(6-aminopurin-9-yl)acetate

C9H11N5O2 — CID 688302

IUPACethyl 2-(6-aminopurin-9-yl)acetate
SMILESCCOC(=O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C9H11N5O2/c1-2-16-6(15)3-14-5-13-7-8(10)11-4-12-9(7)14/h4-5H,2-3H2,1H3,(H2,10,11,12)
InChIKeyMCOVDURKZQNFBE-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.03
Rot. Bonds3

About ethyl 2-(6-aminopurin-9-yl)acetate

ethyl 2-(6-aminopurin-9-yl)acetate (PubChem CID 688302) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is ethyl 2-(6-aminopurin-9-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-aminopurin-9-yl)acetate
PubChem CID688302
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Nameethyl 2-(6-aminopurin-9-yl)acetate
SMILESCCOC(=O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C9H11N5O2/c1-2-16-6(15)3-14-5-13-7-8(10)11-4-12-9(7)14/h4-5H,2-3H2,1H3,(H2,10,11,12)
InChIKeyMCOVDURKZQNFBE-UHFFFAOYSA-N
XLogP-0.03
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-aminopurin-9-yl)acetate?
The IUPAC name of ethyl 2-(6-aminopurin-9-yl)acetate (CID 688302) is ethyl 2-(6-aminopurin-9-yl)acetate.
What is the SMILES notation for ethyl 2-(6-aminopurin-9-yl)acetate?
The canonical SMILES for ethyl 2-(6-aminopurin-9-yl)acetate is CCOC(=O)Cn1cnc2c(N)ncnc21.
What is the InChIKey of ethyl 2-(6-aminopurin-9-yl)acetate?
The InChIKey is MCOVDURKZQNFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-2-16-6(15)3-14-5-13-7-8(10)11-4-12-9(7)14/h4-5H,2-3H2,1H3,(H2,10,11,12).
What are the key properties of ethyl 2-(6-aminopurin-9-yl)acetate?
ethyl 2-(6-aminopurin-9-yl)acetate has a molecular weight of 221.22 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-aminopurin-9-yl)acetate is sourced from PubChem (CID 688302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).