4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid

C11H15N5O2 — CID 135410236

IUPAC4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid
SMILES[H]/N=c1\ncn(CC)c2nc(CCCC(=O)O)[nH]c12
InChIInChI=1S/C11H15N5O2/c1-2-16-6-13-10(12)9-11(16)15-7(14-9)4-3-5-8(17)18/h6,12H,2-5H2,1H3,(H,14,15)(H,17,18)/b12-10-
InChIKeyCGCXUYWEKTYQTK-BENRWUELSA-N
MW249.27 g/mol
LogP0.67
Rot. Bonds5

About 4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid

4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid (PubChem CID 135410236) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid
PubChem CID135410236
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid
SMILES[H]/N=c1\ncn(CC)c2nc(CCCC(=O)O)[nH]c12
InChIInChI=1S/C11H15N5O2/c1-2-16-6-13-10(12)9-11(16)15-7(14-9)4-3-5-8(17)18/h6,12H,2-5H2,1H3,(H,14,15)(H,17,18)/b12-10-
InChIKeyCGCXUYWEKTYQTK-BENRWUELSA-N
XLogP0.67
TPSA107.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid?
The IUPAC name of 4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid (CID 135410236) is 4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid.
What is the SMILES notation for 4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid?
The canonical SMILES for 4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid is [H]/N=c1\ncn(CC)c2nc(CCCC(=O)O)[nH]c12.
What is the InChIKey of 4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid?
The InChIKey is CGCXUYWEKTYQTK-BENRWUELSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-2-16-6-13-10(12)9-11(16)15-7(14-9)4-3-5-8(17)18/h6,12H,2-5H2,1H3,(H,14,15)(H,17,18)/b12-10-.
What are the key properties of 4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid?
4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-6-imino-7H-purin-8-yl)butanoic acid is sourced from PubChem (CID 135410236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).