(1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one

C12H11ClN4O — CID 46906145

IUPAC(1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@@H]2C[C@H]1[C@H](n1cnc3c(Cl)ncnc31)C2
InChIInChI=1S/C12H11ClN4O/c13-11-10-12(15-4-14-11)17(5-16-10)8-2-6-1-7(8)9(18)3-6/h4-8H,1-3H2/t6-,7+,8-/m1/s1
InChIKeyCQWJUSSKVJTGTE-GJMOJQLCSA-N
MW262.70 g/mol
LogP2.02
Rot. Bonds1

About (1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one

(1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one (PubChem CID 46906145) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is (1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one
PubChem CID46906145
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name(1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@@H]2C[C@H]1[C@H](n1cnc3c(Cl)ncnc31)C2
InChIInChI=1S/C12H11ClN4O/c13-11-10-12(15-4-14-11)17(5-16-10)8-2-6-1-7(8)9(18)3-6/h4-8H,1-3H2/t6-,7+,8-/m1/s1
InChIKeyCQWJUSSKVJTGTE-GJMOJQLCSA-N
XLogP2.02
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one (CID 46906145) is (1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one is O=C1C[C@@H]2C[C@H]1[C@H](n1cnc3c(Cl)ncnc31)C2.
What is the InChIKey of (1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is CQWJUSSKVJTGTE-GJMOJQLCSA-N. The full InChI is InChI=1S/C12H11ClN4O/c13-11-10-12(15-4-14-11)17(5-16-10)8-2-6-1-7(8)9(18)3-6/h4-8H,1-3H2/t6-,7+,8-/m1/s1.
What are the key properties of (1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one?
(1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 262.70 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-6-(6-chloropurin-9-yl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 46906145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).