9-benzyl-6-isocyanopurine

C13H9N5 — CID 18683091

IUPAC9-benzyl-6-isocyanopurine
SMILES[C-]#[N+]c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C13H9N5/c1-14-12-11-13(16-8-15-12)18(9-17-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2
InChIKeyKTZFKENSXYBLET-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.43
Rot. Bonds2

About 9-benzyl-6-isocyanopurine

9-benzyl-6-isocyanopurine (PubChem CID 18683091) has the molecular formula C13H9N5 and a molecular weight of 235.25 g/mol. Its IUPAC name is 9-benzyl-6-isocyanopurine.

Molecular Properties

Compound Name9-benzyl-6-isocyanopurine
PubChem CID18683091
Molecular FormulaC13H9N5
Molecular Weight235.25 g/mol
Exact Mass235.09
IUPAC Name9-benzyl-6-isocyanopurine
SMILES[C-]#[N+]c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C13H9N5/c1-14-12-11-13(16-8-15-12)18(9-17-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2
InChIKeyKTZFKENSXYBLET-UHFFFAOYSA-N
XLogP2.43
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol
CID 25136633
trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid
CID 24895799
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
9-benzyl-N-(piperidin-1-ylmethyl)purin-6-amine
CID 71333200
1-(9-benzylpurin-6-yl)naphthalen-2-ol
CID 135912215
9-benzyl-6-(2,3,4,5-tetraethyl-6-phenylphenyl)purine
CID 11248509
9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide
CID 11990932
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-isocyanopurine?
The IUPAC name of 9-benzyl-6-isocyanopurine (CID 18683091) is 9-benzyl-6-isocyanopurine.
What is the SMILES notation for 9-benzyl-6-isocyanopurine?
The canonical SMILES for 9-benzyl-6-isocyanopurine is [C-]#[N+]c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzyl-6-isocyanopurine?
The InChIKey is KTZFKENSXYBLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5/c1-14-12-11-13(16-8-15-12)18(9-17-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2.
What are the key properties of 9-benzyl-6-isocyanopurine?
9-benzyl-6-isocyanopurine has a molecular weight of 235.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-isocyanopurine is sourced from PubChem (CID 18683091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).