2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine

C14H8Cl4N8 — CID 45028238

IUPAC2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine
SMILESClc1nc(Cl)c2ncn(C/C=C\Cn3cnc4c(Cl)nc(Cl)nc43)c2n1
InChIInChI=1S/C14H8Cl4N8/c15-9-7-11(23-13(17)21-9)25(5-19-7)3-1-2-4-26-6-20-8-10(16)22-14(18)24-12(8)26/h1-2,5-6H,3-4H2/b2-1-
InChIKeyQFBSXOFILLQVEF-UPHRSURJSA-N
MW430.09 g/mol
LogP3.84
Rot. Bonds4

About 2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine

2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine (PubChem CID 45028238) has the molecular formula C14H8Cl4N8 and a molecular weight of 430.09 g/mol. Its IUPAC name is 2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine.

Molecular Properties

Compound Name2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine
PubChem CID45028238
Molecular FormulaC14H8Cl4N8
Molecular Weight430.09 g/mol
Exact Mass427.96
IUPAC Name2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine
SMILESClc1nc(Cl)c2ncn(C/C=C\Cn3cnc4c(Cl)nc(Cl)nc43)c2n1
InChIInChI=1S/C14H8Cl4N8/c15-9-7-11(23-13(17)21-9)25(5-19-7)3-1-2-4-26-6-20-8-10(16)22-14(18)24-12(8)26/h1-2,5-6H,3-4H2/b2-1-
InChIKeyQFBSXOFILLQVEF-UPHRSURJSA-N
XLogP3.84
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.09
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine?
The IUPAC name of 2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine (CID 45028238) is 2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine.
What is the SMILES notation for 2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine?
The canonical SMILES for 2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine is Clc1nc(Cl)c2ncn(C/C=C\Cn3cnc4c(Cl)nc(Cl)nc43)c2n1.
What is the InChIKey of 2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine?
The InChIKey is QFBSXOFILLQVEF-UPHRSURJSA-N. The full InChI is InChI=1S/C14H8Cl4N8/c15-9-7-11(23-13(17)21-9)25(5-19-7)3-1-2-4-26-6-20-8-10(16)22-14(18)24-12(8)26/h1-2,5-6H,3-4H2/b2-1-.
What are the key properties of 2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine?
2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine has a molecular weight of 430.09 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-[(Z)-4-(2,6-dichloropurin-9-yl)but-2-enyl]purine is sourced from PubChem (CID 45028238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).