3-benzylpurine

C12H10N4 — CID 57324678

IUPAC3-benzylpurine
SMILESc1ccc(Cn2cncc3ncnc2-3)cc1
InChIInChI=1S/C12H10N4/c1-2-4-10(5-3-1)7-16-9-13-6-11-12(16)15-8-14-11/h1-6,8-9H,7H2
InChIKeyOQBNYDJAEVEANE-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.83
Rot. Bonds2

About 3-benzylpurine

3-benzylpurine (PubChem CID 57324678) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-benzylpurine.

Molecular Properties

Compound Name3-benzylpurine
PubChem CID57324678
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name3-benzylpurine
SMILESc1ccc(Cn2cncc3ncnc2-3)cc1
InChIInChI=1S/C12H10N4/c1-2-4-10(5-3-1)7-16-9-13-6-11-12(16)15-8-14-11/h1-6,8-9H,7H2
InChIKeyOQBNYDJAEVEANE-UHFFFAOYSA-N
XLogP1.83
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylpurine?
The IUPAC name of 3-benzylpurine (CID 57324678) is 3-benzylpurine.
What is the SMILES notation for 3-benzylpurine?
The canonical SMILES for 3-benzylpurine is c1ccc(Cn2cncc3ncnc2-3)cc1.
What is the InChIKey of 3-benzylpurine?
The InChIKey is OQBNYDJAEVEANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4/c1-2-4-10(5-3-1)7-16-9-13-6-11-12(16)15-8-14-11/h1-6,8-9H,7H2.
What are the key properties of 3-benzylpurine?
3-benzylpurine has a molecular weight of 210.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylpurine is sourced from PubChem (CID 57324678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).