6-amino-9-benzyl-2-ethyl-7H-purin-8-one

C14H15N5O — CID 11807732

IUPAC6-amino-9-benzyl-2-ethyl-7H-purin-8-one
SMILESCCc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C14H15N5O/c1-2-10-16-12(15)11-13(17-10)19(14(20)18-11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,18,20)(H2,15,16,17)
InChIKeyZSEZZUPHNAOIOF-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.31
Rot. Bonds3

About 6-amino-9-benzyl-2-ethyl-7H-purin-8-one

6-amino-9-benzyl-2-ethyl-7H-purin-8-one (PubChem CID 11807732) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-ethyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-ethyl-7H-purin-8-one
PubChem CID11807732
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name6-amino-9-benzyl-2-ethyl-7H-purin-8-one
SMILESCCc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C14H15N5O/c1-2-10-16-12(15)11-13(17-10)19(14(20)18-11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,18,20)(H2,15,16,17)
InChIKeyZSEZZUPHNAOIOF-UHFFFAOYSA-N
XLogP1.31
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.31
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-2-ethyl-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-ethyl-7H-purin-8-one (CID 11807732) is 6-amino-9-benzyl-2-ethyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-ethyl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-ethyl-7H-purin-8-one is CCc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 6-amino-9-benzyl-2-ethyl-7H-purin-8-one?
The InChIKey is ZSEZZUPHNAOIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-2-10-16-12(15)11-13(17-10)19(14(20)18-11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,18,20)(H2,15,16,17).
What are the key properties of 6-amino-9-benzyl-2-ethyl-7H-purin-8-one?
6-amino-9-benzyl-2-ethyl-7H-purin-8-one has a molecular weight of 269.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-ethyl-7H-purin-8-one is sourced from PubChem (CID 11807732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).