8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

C18H22N4O4 — CID 654020

IUPAC8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C18H22N4O4/c1-20-15-14(16(23)21(2)18(20)24)22(17(19-15)26-12-11-25-3)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyJGCRAUHKXJYZCD-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.70
Rot. Bonds7

About 8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 654020) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID654020
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C18H22N4O4/c1-20-15-14(16(23)21(2)18(20)24)22(17(19-15)26-12-11-25-3)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyJGCRAUHKXJYZCD-UHFFFAOYSA-N
XLogP0.70
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
1,3-Diethyl-8-phenylxanthine
CID 1328
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-(3-nitrophenyl)ethenyl)-, (E)-
CID 5374479

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (CID 654020) is 8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is COCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1.
What is the InChIKey of 8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is JGCRAUHKXJYZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-20-15-14(16(23)21(2)18(20)24)22(17(19-15)26-12-11-25-3)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3.
What are the key properties of 8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 358.40 g/mol, XLogP of 0.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 654020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).