ethyl 2-(7H-purin-6-ylamino)acetate

C9H11N5O2 — CID 519183

IUPACethyl 2-(7H-purin-6-ylamino)acetate
SMILESCCOC(=O)CNc1ncnc2nc[nH]c12
InChIInChI=1S/C9H11N5O2/c1-2-16-6(15)3-10-8-7-9(12-4-11-7)14-5-13-8/h4-5H,2-3H2,1H3,(H2,10,11,12,13,14)
InChIKeyFRWPZDCYVQSDRP-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.33
Rot. Bonds4

About ethyl 2-(7H-purin-6-ylamino)acetate

ethyl 2-(7H-purin-6-ylamino)acetate (PubChem CID 519183) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is ethyl 2-(7H-purin-6-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(7H-purin-6-ylamino)acetate
PubChem CID519183
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Nameethyl 2-(7H-purin-6-ylamino)acetate
SMILESCCOC(=O)CNc1ncnc2nc[nH]c12
InChIInChI=1S/C9H11N5O2/c1-2-16-6(15)3-10-8-7-9(12-4-11-7)14-5-13-8/h4-5H,2-3H2,1H3,(H2,10,11,12,13,14)
InChIKeyFRWPZDCYVQSDRP-UHFFFAOYSA-N
XLogP0.33
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7H-purin-6-ylamino)acetate?
The IUPAC name of ethyl 2-(7H-purin-6-ylamino)acetate (CID 519183) is ethyl 2-(7H-purin-6-ylamino)acetate.
What is the SMILES notation for ethyl 2-(7H-purin-6-ylamino)acetate?
The canonical SMILES for ethyl 2-(7H-purin-6-ylamino)acetate is CCOC(=O)CNc1ncnc2nc[nH]c12.
What is the InChIKey of ethyl 2-(7H-purin-6-ylamino)acetate?
The InChIKey is FRWPZDCYVQSDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-2-16-6(15)3-10-8-7-9(12-4-11-7)14-5-13-8/h4-5H,2-3H2,1H3,(H2,10,11,12,13,14).
What are the key properties of ethyl 2-(7H-purin-6-ylamino)acetate?
ethyl 2-(7H-purin-6-ylamino)acetate has a molecular weight of 221.22 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7H-purin-6-ylamino)acetate is sourced from PubChem (CID 519183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).