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

C16H19N5O — CID 11779385

IUPAC6-amino-9-benzyl-2-butyl-7H-purin-8-one
SMILESCCCCc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C16H19N5O/c1-2-3-9-12-18-14(17)13-15(19-12)21(16(22)20-13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,20,22)(H2,17,18,19)
InChIKeyBIIMSXSKJCHOQU-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.09
Rot. Bonds5

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

6-amino-9-benzyl-2-butyl-7H-purin-8-one (PubChem CID 11779385) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-butyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-butyl-7H-purin-8-one
PubChem CID11779385
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name6-amino-9-benzyl-2-butyl-7H-purin-8-one
SMILESCCCCc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C16H19N5O/c1-2-3-9-12-18-14(17)13-15(19-12)21(16(22)20-13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,20,22)(H2,17,18,19)
InChIKeyBIIMSXSKJCHOQU-UHFFFAOYSA-N
XLogP2.09
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.09
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-butyl-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-butyl-7H-purin-8-one (CID 11779385) is 6-amino-9-benzyl-2-butyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-butyl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-butyl-7H-purin-8-one is CCCCc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 6-amino-9-benzyl-2-butyl-7H-purin-8-one?
The InChIKey is BIIMSXSKJCHOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-2-3-9-12-18-14(17)13-15(19-12)21(16(22)20-13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,20,22)(H2,17,18,19).
What are the key properties of 6-amino-9-benzyl-2-butyl-7H-purin-8-one?
6-amino-9-benzyl-2-butyl-7H-purin-8-one has a molecular weight of 297.36 g/mol, XLogP of 2.09, 5 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-butyl-7H-purin-8-one is sourced from PubChem (CID 11779385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).