9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine

C28H18N8 — CID 12067794

IUPAC9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine
SMILESC(C#Cc1ncnc2c1ncn2Cc1ccccc1)#Cc1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C28H18N8/c1-3-9-21(10-4-1)15-35-19-33-25-23(29-17-31-27(25)35)13-7-8-14-24-26-28(32-18-30-24)36(20-34-26)16-22-11-5-2-6-12-22/h1-6,9-12,17-20H,15-16H2
InChIKeyZHRAILWVLUUBEJ-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.47
Rot. Bonds4

About 9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine

9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine (PubChem CID 12067794) has the molecular formula C28H18N8 and a molecular weight of 466.51 g/mol. Its IUPAC name is 9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine.

Molecular Properties

Compound Name9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine
PubChem CID12067794
Molecular FormulaC28H18N8
Molecular Weight466.51 g/mol
Exact Mass466.17
IUPAC Name9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine
SMILESC(C#Cc1ncnc2c1ncn2Cc1ccccc1)#Cc1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C28H18N8/c1-3-9-21(10-4-1)15-35-19-33-25-23(29-17-31-27(25)35)13-7-8-14-24-26-28(32-18-30-24)36(20-34-26)16-22-11-5-2-6-12-22/h1-6,9-12,17-20H,15-16H2
InChIKeyZHRAILWVLUUBEJ-UHFFFAOYSA-N
XLogP3.47
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine?
The IUPAC name of 9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine (CID 12067794) is 9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine.
What is the SMILES notation for 9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine?
The canonical SMILES for 9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine is C(C#Cc1ncnc2c1ncn2Cc1ccccc1)#Cc1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine?
The InChIKey is ZHRAILWVLUUBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N8/c1-3-9-21(10-4-1)15-35-19-33-25-23(29-17-31-27(25)35)13-7-8-14-24-26-28(32-18-30-24)36(20-34-26)16-22-11-5-2-6-12-22/h1-6,9-12,17-20H,15-16H2.
What are the key properties of 9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine?
9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine has a molecular weight of 466.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[4-(9-benzylpurin-6-yl)buta-1,3-diynyl]purine is sourced from PubChem (CID 12067794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).