1-(6-chloropurin-9-yl)ethanone

C7H5ClN4O — CID 14642058

IUPAC1-(6-chloropurin-9-yl)ethanone
SMILESCC(=O)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C7H5ClN4O/c1-4(13)12-3-11-5-6(8)9-2-10-7(5)12/h2-3H,1H3
InChIKeyCGENASOILCKAMC-UHFFFAOYSA-N
MW196.60 g/mol
LogP1.14
Rot. Bonds

About 1-(6-chloropurin-9-yl)ethanone

1-(6-chloropurin-9-yl)ethanone (PubChem CID 14642058) has the molecular formula C7H5ClN4O and a molecular weight of 196.60 g/mol. Its IUPAC name is 1-(6-chloropurin-9-yl)ethanone.

Molecular Properties

Compound Name1-(6-chloropurin-9-yl)ethanone
PubChem CID14642058
Molecular FormulaC7H5ClN4O
Molecular Weight196.60 g/mol
Exact Mass196.02
IUPAC Name1-(6-chloropurin-9-yl)ethanone
SMILESCC(=O)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C7H5ClN4O/c1-4(13)12-3-11-5-6(8)9-2-10-7(5)12/h2-3H,1H3
InChIKeyCGENASOILCKAMC-UHFFFAOYSA-N
XLogP1.14
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.60
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-aminopurin-9-yl)ethanone
CID 56662952
(2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one
CID 54040668
6-chloro-9-(6-chloropurin-9-yl)oxypurine
CID 174748519
N-(6-chloropurin-9-yl)-N-ethylcarbamate
CID 57355574
1-[6-[(1E,3E)-5-hydroxy-4-methylpenta-1,3-dienyl]purin-9-yl]ethanone
CID 155782156
2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
CID 12899590
(2-chlorophenyl)-(6-methoxypurin-9-yl)methanone
CID 162667994
[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 54568616
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
4-[(6-chloropurin-9-yl)methyl]-N-hydroxybenzamide
CID 177371892
1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 87734767
methyl (2R)-2-(6-chloropurin-9-yl)pyrrolidine-1-carboxylate
CID 102262952

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropurin-9-yl)ethanone?
The IUPAC name of 1-(6-chloropurin-9-yl)ethanone (CID 14642058) is 1-(6-chloropurin-9-yl)ethanone.
What is the SMILES notation for 1-(6-chloropurin-9-yl)ethanone?
The canonical SMILES for 1-(6-chloropurin-9-yl)ethanone is CC(=O)n1cnc2c(Cl)ncnc21.
What is the InChIKey of 1-(6-chloropurin-9-yl)ethanone?
The InChIKey is CGENASOILCKAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4O/c1-4(13)12-3-11-5-6(8)9-2-10-7(5)12/h2-3H,1H3.
What are the key properties of 1-(6-chloropurin-9-yl)ethanone?
1-(6-chloropurin-9-yl)ethanone has a molecular weight of 196.60 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropurin-9-yl)ethanone is sourced from PubChem (CID 14642058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).