8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione

C14H23N5O3 — CID 5235990

IUPAC8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCOCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C
InChIInChI=1S/C14H23N5O3/c1-9(2)5-7-19-10-11(16-13(19)15-6-8-22-4)18(3)14(21)17-12(10)20/h9H,5-8H2,1-4H3,(H,15,16)(H,17,20,21)
InChIKeyOZGUJXQYOFKYIH-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.53
Rot. Bonds7

About 8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione

8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 5235990) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
PubChem CID5235990
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCOCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C
InChIInChI=1S/C14H23N5O3/c1-9(2)5-7-19-10-11(16-13(19)15-6-8-22-4)18(3)14(21)17-12(10)20/h9H,5-8H2,1-4H3,(H,15,16)(H,17,20,21)
InChIKeyOZGUJXQYOFKYIH-UHFFFAOYSA-N
XLogP0.53
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3825464
8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
7-(2-methoxyethyl)-3-methyl-8-(methylamino)purine-2,6-dione
CID 652075
8-hydrazinyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123512
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 987849
8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 3392963
7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3153000
7-butyl-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione
CID 663235
2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide
CID 91901173
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (CID 5235990) is 8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is COCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C.
What is the InChIKey of 8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is OZGUJXQYOFKYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-9(2)5-7-19-10-11(16-13(19)15-6-8-22-4)18(3)14(21)17-12(10)20/h9H,5-8H2,1-4H3,(H,15,16)(H,17,20,21).
What are the key properties of 8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 309.37 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 5235990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).