4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid

C15H15N5O3 — CID 135476472

IUPAC4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid
SMILESO=C(O)CCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
InChIInChI=1S/C15H15N5O3/c21-11(22)7-4-8-20-9-16-12-13(20)18-15(19-14(12)23)17-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,21,22)(H2,17,18,19,23)
InChIKeyHIWFCUMPTUKUKY-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.73
Rot. Bonds6

About 4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid

4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid (PubChem CID 135476472) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid
PubChem CID135476472
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid
SMILESO=C(O)CCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
InChIInChI=1S/C15H15N5O3/c21-11(22)7-4-8-20-9-16-12-13(20)18-15(19-14(12)23)17-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,21,22)(H2,17,18,19,23)
InChIKeyHIWFCUMPTUKUKY-UHFFFAOYSA-N
XLogP1.73
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid?
The IUPAC name of 4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid (CID 135476472) is 4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid.
What is the SMILES notation for 4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid?
The canonical SMILES for 4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid is O=C(O)CCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21.
What is the InChIKey of 4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid?
The InChIKey is HIWFCUMPTUKUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c21-11(22)7-4-8-20-9-16-12-13(20)18-15(19-14(12)23)17-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,21,22)(H2,17,18,19,23).
What are the key properties of 4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid?
4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid has a molecular weight of 313.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid is sourced from PubChem (CID 135476472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).