6-amino-9-benzyl-7H-purin-8-one

C12H11N5O — CID 15539728

IUPAC6-amino-9-benzyl-7H-purin-8-one
SMILESNc1ncnc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C12H11N5O/c13-10-9-11(15-7-14-10)17(12(18)16-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,18)(H2,13,14,15)
InChIKeyMCVICBSLLMHLBJ-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.75
Rot. Bonds2

About 6-amino-9-benzyl-7H-purin-8-one

6-amino-9-benzyl-7H-purin-8-one (PubChem CID 15539728) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 6-amino-9-benzyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-7H-purin-8-one
PubChem CID15539728
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name6-amino-9-benzyl-7H-purin-8-one
SMILESNc1ncnc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C12H11N5O/c13-10-9-11(15-7-14-10)17(12(18)16-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,18)(H2,13,14,15)
InChIKeyMCVICBSLLMHLBJ-UHFFFAOYSA-N
XLogP0.75
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-7H-purin-8-one (CID 15539728) is 6-amino-9-benzyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-7H-purin-8-one is Nc1ncnc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 6-amino-9-benzyl-7H-purin-8-one?
The InChIKey is MCVICBSLLMHLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c13-10-9-11(15-7-14-10)17(12(18)16-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,18)(H2,13,14,15).
What are the key properties of 6-amino-9-benzyl-7H-purin-8-one?
6-amino-9-benzyl-7H-purin-8-one has a molecular weight of 241.25 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-7H-purin-8-one is sourced from PubChem (CID 15539728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).