6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol

C13H12Cl2N4O — CID 25123037

IUPAC6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol
SMILESOC1C2CC(C=C2CCl)C1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C13H12Cl2N4O/c14-3-7-1-6-2-8(7)11(20)10(6)19-5-18-9-12(15)16-4-17-13(9)19/h1,4-6,8,10-11,20H,2-3H2
InChIKeyFTDFPRNOLQVMOY-UHFFFAOYSA-N
MW311.17 g/mol
LogP2.20
Rot. Bonds2

About 6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol

6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 25123037) has the molecular formula C13H12Cl2N4O and a molecular weight of 311.17 g/mol. Its IUPAC name is 6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol
PubChem CID25123037
Molecular FormulaC13H12Cl2N4O
Molecular Weight311.17 g/mol
Exact Mass310.04
IUPAC Name6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol
SMILESOC1C2CC(C=C2CCl)C1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C13H12Cl2N4O/c14-3-7-1-6-2-8(7)11(20)10(6)19-5-18-9-12(15)16-4-17-13(9)19/h1,4-6,8,10-11,20H,2-3H2
InChIKeyFTDFPRNOLQVMOY-UHFFFAOYSA-N
XLogP2.20
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol
CID 24786947
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
4-(6-chloropurin-9-yl)cyclopent-2-en-1-ol
CID 10999010
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
(4R)-4-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87802918
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
3-(6-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.2.1]octan-8-ol
CID 134844933
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
[(2R,3S)-2-(6-chloropurin-9-yl)thiolan-3-yl]methanol
CID 10468389
6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine
CID 42612545

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of 6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol (CID 25123037) is 6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for 6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for 6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol is OC1C2CC(C=C2CCl)C1n1cnc2c(Cl)ncnc21.
What is the InChIKey of 6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is FTDFPRNOLQVMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O/c14-3-7-1-6-2-8(7)11(20)10(6)19-5-18-9-12(15)16-4-17-13(9)19/h1,4-6,8,10-11,20H,2-3H2.
What are the key properties of 6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol?
6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 311.17 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 25123037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).