2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine

C14H10Cl4N8O — CID 45029074

IUPAC2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine
SMILESClc1nc(Cl)c2ncn(CCOCCn3cnc4c(Cl)nc(Cl)nc43)c2n1
InChIInChI=1S/C14H10Cl4N8O/c15-9-7-11(23-13(17)21-9)25(5-19-7)1-3-27-4-2-26-6-20-8-10(16)22-14(18)24-12(8)26/h5-6H,1-4H2
InChIKeyLYZSZSXPVJPCGO-UHFFFAOYSA-N
MW448.10 g/mol
LogP3.30
Rot. Bonds6

About 2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine

2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine (PubChem CID 45029074) has the molecular formula C14H10Cl4N8O and a molecular weight of 448.10 g/mol. Its IUPAC name is 2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine.

Molecular Properties

Compound Name2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine
PubChem CID45029074
Molecular FormulaC14H10Cl4N8O
Molecular Weight448.10 g/mol
Exact Mass445.97
IUPAC Name2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine
SMILESClc1nc(Cl)c2ncn(CCOCCn3cnc4c(Cl)nc(Cl)nc43)c2n1
InChIInChI=1S/C14H10Cl4N8O/c15-9-7-11(23-13(17)21-9)25(5-19-7)1-3-27-4-2-26-6-20-8-10(16)22-14(18)24-12(8)26/h5-6H,1-4H2
InChIKeyLYZSZSXPVJPCGO-UHFFFAOYSA-N
XLogP3.30
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.10
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine?
The IUPAC name of 2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine (CID 45029074) is 2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine.
What is the SMILES notation for 2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine?
The canonical SMILES for 2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine is Clc1nc(Cl)c2ncn(CCOCCn3cnc4c(Cl)nc(Cl)nc43)c2n1.
What is the InChIKey of 2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine?
The InChIKey is LYZSZSXPVJPCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl4N8O/c15-9-7-11(23-13(17)21-9)25(5-19-7)1-3-27-4-2-26-6-20-8-10(16)22-14(18)24-12(8)26/h5-6H,1-4H2.
What are the key properties of 2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine?
2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine has a molecular weight of 448.10 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethyl]purine is sourced from PubChem (CID 45029074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).