8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione

C11H17N5O3 — CID 43591219

IUPAC8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCOCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H17N5O3/c1-4-19-6-5-12-10-13-7-8(14-10)15(2)11(18)16(3)9(7)17/h4-6H2,1-3H3,(H2,12,13,14)
InChIKeyWZKTUKTVBIGYAI-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.59
Rot. Bonds5

About 8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione

8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 43591219) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID43591219
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCOCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H17N5O3/c1-4-19-6-5-12-10-13-7-8(14-10)15(2)11(18)16(3)9(7)17/h4-6H2,1-3H3,(H2,12,13,14)
InChIKeyWZKTUKTVBIGYAI-UHFFFAOYSA-N
XLogP-0.59
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.59
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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Frequently Asked Questions

What is the IUPAC name of 8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione (CID 43591219) is 8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione is CCOCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is WZKTUKTVBIGYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-4-19-6-5-12-10-13-7-8(14-10)15(2)11(18)16(3)9(7)17/h4-6H2,1-3H3,(H2,12,13,14).
What are the key properties of 8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione?
8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 267.29 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 43591219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).