2-amino-9-benzyl-1H-purin-6-one

C12H11N5O — CID 135416133

IUPAC2-amino-9-benzyl-1H-purin-6-one
SMILESNc1nc2c(ncn2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H11N5O/c13-12-15-10-9(11(18)16-12)14-7-17(10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,15,16,18)
InChIKeySMHBTBYHDWNJEG-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.75
Rot. Bonds2

About 2-amino-9-benzyl-1H-purin-6-one

2-amino-9-benzyl-1H-purin-6-one (PubChem CID 135416133) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-amino-9-benzyl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-benzyl-1H-purin-6-one
PubChem CID135416133
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-amino-9-benzyl-1H-purin-6-one
SMILESNc1nc2c(ncn2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H11N5O/c13-12-15-10-9(11(18)16-12)14-7-17(10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,15,16,18)
InChIKeySMHBTBYHDWNJEG-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 2-amino-9-benzyl-1H-purin-6-one?
The IUPAC name of 2-amino-9-benzyl-1H-purin-6-one (CID 135416133) is 2-amino-9-benzyl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-benzyl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-benzyl-1H-purin-6-one is Nc1nc2c(ncn2Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-benzyl-1H-purin-6-one?
The InChIKey is SMHBTBYHDWNJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c13-12-15-10-9(11(18)16-12)14-7-17(10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,15,16,18).
What are the key properties of 2-amino-9-benzyl-1H-purin-6-one?
2-amino-9-benzyl-1H-purin-6-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 2-amino-9-benzyl-1H-purin-6-one is sourced from PubChem (CID 135416133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).