2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine

C14H8Cl3IN8 — CID 155689563

IUPAC2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine
SMILESClc1nc(Cl)c2c(ncn2C/C=C/Cn2cnc3nc(I)nc(Cl)c32)n1
InChIInChI=1S/C14H8Cl3IN8/c15-9-7-11(23-13(17)21-9)19-5-25(7)3-1-2-4-26-6-20-12-8(26)10(16)22-14(18)24-12/h1-2,5-6H,3-4H2/b2-1+
InChIKeyPTSZQKHABHURQR-OWOJBTEDSA-N
MW521.54 g/mol
LogP3.79
Rot. Bonds4

About 2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine

2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine (PubChem CID 155689563) has the molecular formula C14H8Cl3IN8 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine.

Molecular Properties

Compound Name2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine
PubChem CID155689563
Molecular FormulaC14H8Cl3IN8
Molecular Weight521.54 g/mol
Exact Mass519.90
IUPAC Name2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine
SMILESClc1nc(Cl)c2c(ncn2C/C=C/Cn2cnc3nc(I)nc(Cl)c32)n1
InChIInChI=1S/C14H8Cl3IN8/c15-9-7-11(23-13(17)21-9)19-5-25(7)3-1-2-4-26-6-20-12-8(26)10(16)22-14(18)24-12/h1-2,5-6H,3-4H2/b2-1+
InChIKeyPTSZQKHABHURQR-OWOJBTEDSA-N
XLogP3.79
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine?
The IUPAC name of 2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine (CID 155689563) is 2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine.
What is the SMILES notation for 2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine?
The canonical SMILES for 2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine is Clc1nc(Cl)c2c(ncn2C/C=C/Cn2cnc3nc(I)nc(Cl)c32)n1.
What is the InChIKey of 2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine?
The InChIKey is PTSZQKHABHURQR-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H8Cl3IN8/c15-9-7-11(23-13(17)21-9)19-5-25(7)3-1-2-4-26-6-20-12-8(26)10(16)22-14(18)24-12/h1-2,5-6H,3-4H2/b2-1+.
What are the key properties of 2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine?
2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine has a molecular weight of 521.54 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-7-[(E)-4-(6-chloro-2-iodopurin-7-yl)but-2-enyl]purine is sourced from PubChem (CID 155689563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).