3-methyl-7-(5-phenoxypentyl)purine-2,6-dione

C17H20N4O3 — CID 54276959

IUPAC3-methyl-7-(5-phenoxypentyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2CCCCCOc1ccccc1
InChIInChI=1S/C17H20N4O3/c1-20-15-14(16(22)19-17(20)23)21(12-18-15)10-6-3-7-11-24-13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,19,22,23)
InChIKeyROBNXTZXNUKCGA-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.67
Rot. Bonds7

About 3-methyl-7-(5-phenoxypentyl)purine-2,6-dione

3-methyl-7-(5-phenoxypentyl)purine-2,6-dione (PubChem CID 54276959) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-methyl-7-(5-phenoxypentyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(5-phenoxypentyl)purine-2,6-dione
PubChem CID54276959
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-methyl-7-(5-phenoxypentyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2CCCCCOc1ccccc1
InChIInChI=1S/C17H20N4O3/c1-20-15-14(16(22)19-17(20)23)21(12-18-15)10-6-3-7-11-24-13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,19,22,23)
InChIKeyROBNXTZXNUKCGA-UHFFFAOYSA-N
XLogP1.67
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 7304333
(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate
CID 102157464
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate
CID 30842860
3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 154323875
7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione
CID 175239841
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465650
8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 40692647
3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione
CID 4290994
7-(3-aminopropyl)-3-ethylpurine-2,6-dione
CID 82465591
1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762264
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 5066688

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(5-phenoxypentyl)purine-2,6-dione?
The IUPAC name of 3-methyl-7-(5-phenoxypentyl)purine-2,6-dione (CID 54276959) is 3-methyl-7-(5-phenoxypentyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(5-phenoxypentyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(5-phenoxypentyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1ncn2CCCCCOc1ccccc1.
What is the InChIKey of 3-methyl-7-(5-phenoxypentyl)purine-2,6-dione?
The InChIKey is ROBNXTZXNUKCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20-15-14(16(22)19-17(20)23)21(12-18-15)10-6-3-7-11-24-13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,19,22,23).
What are the key properties of 3-methyl-7-(5-phenoxypentyl)purine-2,6-dione?
3-methyl-7-(5-phenoxypentyl)purine-2,6-dione has a molecular weight of 328.37 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(5-phenoxypentyl)purine-2,6-dione is sourced from PubChem (CID 54276959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).