2-(6-oxo-1H-purin-7-yl)ethyl acetate

C9H10N4O3 — CID 135418514

IUPAC2-(6-oxo-1H-purin-7-yl)ethyl acetate
SMILESCC(=O)OCCn1cnc2nc[nH]c(=O)c21
InChIInChI=1S/C9H10N4O3/c1-6(14)16-3-2-13-5-12-8-7(13)9(15)11-4-10-8/h4-5H,2-3H2,1H3,(H,10,11,15)
InChIKeyNVBBFXNWTAENQF-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.32
Rot. Bonds3

About 2-(6-oxo-1H-purin-7-yl)ethyl acetate

2-(6-oxo-1H-purin-7-yl)ethyl acetate (PubChem CID 135418514) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-(6-oxo-1H-purin-7-yl)ethyl acetate.

Molecular Properties

Compound Name2-(6-oxo-1H-purin-7-yl)ethyl acetate
PubChem CID135418514
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name2-(6-oxo-1H-purin-7-yl)ethyl acetate
SMILESCC(=O)OCCn1cnc2nc[nH]c(=O)c21
InChIInChI=1S/C9H10N4O3/c1-6(14)16-3-2-13-5-12-8-7(13)9(15)11-4-10-8/h4-5H,2-3H2,1H3,(H,10,11,15)
InChIKeyNVBBFXNWTAENQF-UHFFFAOYSA-N
XLogP-0.32
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-1H-purin-7-yl)ethyl acetate?
The IUPAC name of 2-(6-oxo-1H-purin-7-yl)ethyl acetate (CID 135418514) is 2-(6-oxo-1H-purin-7-yl)ethyl acetate.
What is the SMILES notation for 2-(6-oxo-1H-purin-7-yl)ethyl acetate?
The canonical SMILES for 2-(6-oxo-1H-purin-7-yl)ethyl acetate is CC(=O)OCCn1cnc2nc[nH]c(=O)c21.
What is the InChIKey of 2-(6-oxo-1H-purin-7-yl)ethyl acetate?
The InChIKey is NVBBFXNWTAENQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-6(14)16-3-2-13-5-12-8-7(13)9(15)11-4-10-8/h4-5H,2-3H2,1H3,(H,10,11,15).
What are the key properties of 2-(6-oxo-1H-purin-7-yl)ethyl acetate?
2-(6-oxo-1H-purin-7-yl)ethyl acetate has a molecular weight of 222.20 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-1H-purin-7-yl)ethyl acetate is sourced from PubChem (CID 135418514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).