6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine

C12H12Cl2N4O — CID 42612545

IUPAC6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine
SMILESClC[C@@H]1C[C@H]2C[C@H](n3cnc4c(Cl)ncnc43)[C@@H]1O2
InChIInChI=1S/C12H12Cl2N4O/c13-3-6-1-7-2-8(10(6)19-7)18-5-17-9-11(14)15-4-16-12(9)18/h4-8,10H,1-3H2/t6-,7-,8-,10+/m0/s1
InChIKeyLCDAPYPIROJZNI-AZQAYCESSA-N
MW299.16 g/mol
LogP2.44
Rot. Bonds2

About 6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine

6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine (PubChem CID 42612545) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is 6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine.

Molecular Properties

Compound Name6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine
PubChem CID42612545
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC Name6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine
SMILESClC[C@@H]1C[C@H]2C[C@H](n3cnc4c(Cl)ncnc43)[C@@H]1O2
InChIInChI=1S/C12H12Cl2N4O/c13-3-6-1-7-2-8(10(6)19-7)18-5-17-9-11(14)15-4-16-12(9)18/h4-8,10H,1-3H2/t6-,7-,8-,10+/m0/s1
InChIKeyLCDAPYPIROJZNI-AZQAYCESSA-N
XLogP2.44
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
CID 56676591
9-[(3aS,4R,6R,6aR)-6-(difluoromethoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 87827174
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
(4R)-4-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87802918
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol
CID 24854057
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
2-[(2S,3R)-3-(6-chloropurin-9-yl)oxolan-2-yl]ethanol
CID 102417514
6-chloro-9-[(2R,5R)-5-ethyl-3-fluorooxolan-2-yl]purine
CID 59964788
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
6-chloro-9-[(1R,2R,6S,7R)-4-thiatricyclo[5.2.1.02,6]decan-8-yl]purine
CID 71595335
6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
CID 150598800

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine?
The IUPAC name of 6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine (CID 42612545) is 6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine.
What is the SMILES notation for 6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine?
The canonical SMILES for 6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine is ClC[C@@H]1C[C@H]2C[C@H](n3cnc4c(Cl)ncnc43)[C@@H]1O2.
What is the InChIKey of 6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine?
The InChIKey is LCDAPYPIROJZNI-AZQAYCESSA-N. The full InChI is InChI=1S/C12H12Cl2N4O/c13-3-6-1-7-2-8(10(6)19-7)18-5-17-9-11(14)15-4-16-12(9)18/h4-8,10H,1-3H2/t6-,7-,8-,10+/m0/s1.
What are the key properties of 6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine?
6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine has a molecular weight of 299.16 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine is sourced from PubChem (CID 42612545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).