1-(6-aminopurin-9-yl)butan-1-one

C9H11N5O — CID 57246713

IUPAC1-(6-aminopurin-9-yl)butan-1-one
SMILESCCCC(=O)n1cnc2c(N)ncnc21
InChIInChI=1S/C9H11N5O/c1-2-3-6(15)14-5-13-7-8(10)11-4-12-9(7)14/h4-5H,2-3H2,1H3,(H2,10,11,12)
InChIKeyRUODDTXFGVYHDZ-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.85
Rot. Bonds2

About 1-(6-aminopurin-9-yl)butan-1-one

1-(6-aminopurin-9-yl)butan-1-one (PubChem CID 57246713) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)butan-1-one.

Molecular Properties

Compound Name1-(6-aminopurin-9-yl)butan-1-one
PubChem CID57246713
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name1-(6-aminopurin-9-yl)butan-1-one
SMILESCCCC(=O)n1cnc2c(N)ncnc21
InChIInChI=1S/C9H11N5O/c1-2-3-6(15)14-5-13-7-8(10)11-4-12-9(7)14/h4-5H,2-3H2,1H3,(H2,10,11,12)
InChIKeyRUODDTXFGVYHDZ-UHFFFAOYSA-N
XLogP0.85
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopurin-9-yl)butan-1-one?
The IUPAC name of 1-(6-aminopurin-9-yl)butan-1-one (CID 57246713) is 1-(6-aminopurin-9-yl)butan-1-one.
What is the SMILES notation for 1-(6-aminopurin-9-yl)butan-1-one?
The canonical SMILES for 1-(6-aminopurin-9-yl)butan-1-one is CCCC(=O)n1cnc2c(N)ncnc21.
What is the InChIKey of 1-(6-aminopurin-9-yl)butan-1-one?
The InChIKey is RUODDTXFGVYHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O/c1-2-3-6(15)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 1-(6-aminopurin-9-yl)butan-1-one?
1-(6-aminopurin-9-yl)butan-1-one has a molecular weight of 205.22 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopurin-9-yl)butan-1-one is sourced from PubChem (CID 57246713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).