9-benzyl-2-butoxy-7H-purin-8-one

C16H18N4O2 — CID 141175736

IUPAC9-benzyl-2-butoxy-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C16H18N4O2/c1-2-3-9-22-15-17-10-13-14(19-15)20(16(21)18-13)11-12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3,(H,18,21)
InChIKeyZMSMJRBTVIUNNU-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.35
Rot. Bonds6

About 9-benzyl-2-butoxy-7H-purin-8-one

9-benzyl-2-butoxy-7H-purin-8-one (PubChem CID 141175736) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 9-benzyl-2-butoxy-7H-purin-8-one.

Molecular Properties

Compound Name9-benzyl-2-butoxy-7H-purin-8-one
PubChem CID141175736
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name9-benzyl-2-butoxy-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C16H18N4O2/c1-2-3-9-22-15-17-10-13-14(19-15)20(16(21)18-13)11-12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3,(H,18,21)
InChIKeyZMSMJRBTVIUNNU-UHFFFAOYSA-N
XLogP2.35
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one
CID 178100095
2-butoxy-9-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]-7H-purin-8-one
CID 178100104
2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 146309189
2-butoxy-9-[[4-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-7H-purin-8-one
CID 178100262
N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide
CID 59601754
2-butoxy-9-[[5-(piperazin-1-ylmethyl)thiophen-2-yl]methyl]-7H-purin-8-one
CID 175801683
2-(2-methoxyethoxy)-9-[[4-[1-[methyl(propyl)amino]ethyl]phenyl]methyl]-7H-purin-8-one
CID 142346037
3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile
CID 134513853
9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 169083292
methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
CID 67263722
2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one
CID 178099996
(2R)-1-[[4-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 146402869

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-butoxy-7H-purin-8-one?
The IUPAC name of 9-benzyl-2-butoxy-7H-purin-8-one (CID 141175736) is 9-benzyl-2-butoxy-7H-purin-8-one.
What is the SMILES notation for 9-benzyl-2-butoxy-7H-purin-8-one?
The canonical SMILES for 9-benzyl-2-butoxy-7H-purin-8-one is CCCCOc1ncc2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-2-butoxy-7H-purin-8-one?
The InChIKey is ZMSMJRBTVIUNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-3-9-22-15-17-10-13-14(19-15)20(16(21)18-13)11-12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3,(H,18,21).
What are the key properties of 9-benzyl-2-butoxy-7H-purin-8-one?
9-benzyl-2-butoxy-7H-purin-8-one has a molecular weight of 298.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-butoxy-7H-purin-8-one is sourced from PubChem (CID 141175736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).