9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one

C15H16N4O3 — CID 135436571

IUPAC9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one
SMILESO=c1[nH]c(Oc2ccccc2)nc2c1ncn2CCCCO
InChIInChI=1S/C15H16N4O3/c20-9-5-4-8-19-10-16-12-13(19)17-15(18-14(12)21)22-11-6-2-1-3-7-11/h1-3,6-7,10,20H,4-5,8-9H2,(H,17,18,21)
InChIKeyZANJSOMEOBGPQG-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.68
Rot. Bonds6

About 9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one

9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one (PubChem CID 135436571) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one.

Molecular Properties

Compound Name9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one
PubChem CID135436571
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one
SMILESO=c1[nH]c(Oc2ccccc2)nc2c1ncn2CCCCO
InChIInChI=1S/C15H16N4O3/c20-9-5-4-8-19-10-16-12-13(19)17-15(18-14(12)21)22-11-6-2-1-3-7-11/h1-3,6-7,10,20H,4-5,8-9H2,(H,17,18,21)
InChIKeyZANJSOMEOBGPQG-UHFFFAOYSA-N
XLogP1.68
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
1,3,7-Trimethyl-8-phenoxy-3,7-dihydro-purine-2,6-dione
CID 223561
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-hydroxyethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 3064731
8-(Dimethylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 939345
8-(Butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663866
1,3-dimethyl-8-phenoxy-7-propyl-3,7-dihydro-1H-purine-2,6-dione
CID 5022155
7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2818416
2-(2-ethoxyphenyl)-9-propyl-1H-purin-6-one
CID 135757341
[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenoxymethyl]-phosphonic acid
CID 135778776
8-((3-HO-Propyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3154188
1,3-Dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione
CID 751764
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-9H-purin-9-yl)-N-(2-phenoxyethyl)acetamide
CID 2208923

Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one?
The IUPAC name of 9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one (CID 135436571) is 9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one.
What is the SMILES notation for 9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one?
The canonical SMILES for 9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one is O=c1[nH]c(Oc2ccccc2)nc2c1ncn2CCCCO.
What is the InChIKey of 9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one?
The InChIKey is ZANJSOMEOBGPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c20-9-5-4-8-19-10-16-12-13(19)17-15(18-14(12)21)22-11-6-2-1-3-7-11/h1-3,6-7,10,20H,4-5,8-9H2,(H,17,18,21).
What are the key properties of 9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one?
9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one has a molecular weight of 300.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one is sourced from PubChem (CID 135436571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).