2-(6-aminopurin-9-yl)sulfonylbenzoic acid

C12H9N5O4S — CID 4547720

IUPAC2-(6-aminopurin-9-yl)sulfonylbenzoic acid
SMILESNc1ncnc2c1ncn2S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H9N5O4S/c13-10-9-11(15-5-14-10)17(6-16-9)22(20,21)8-4-2-1-3-7(8)12(18)19/h1-6H,(H,18,19)(H2,13,14,15)
InChIKeyXUFTVHXZHZWUTF-UHFFFAOYSA-N
MW319.30 g/mol
LogP0.34
Rot. Bonds3

About 2-(6-aminopurin-9-yl)sulfonylbenzoic acid

2-(6-aminopurin-9-yl)sulfonylbenzoic acid (PubChem CID 4547720) has the molecular formula C12H9N5O4S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)sulfonylbenzoic acid
PubChem CID4547720
Molecular FormulaC12H9N5O4S
Molecular Weight319.30 g/mol
Exact Mass319.04
IUPAC Name2-(6-aminopurin-9-yl)sulfonylbenzoic acid
SMILESNc1ncnc2c1ncn2S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H9N5O4S/c13-10-9-11(15-5-14-10)17(6-16-9)22(20,21)8-4-2-1-3-7(8)12(18)19/h1-6H,(H,18,19)(H2,13,14,15)
InChIKeyXUFTVHXZHZWUTF-UHFFFAOYSA-N
XLogP0.34
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)sulfonylbenzoic acid?
The IUPAC name of 2-(6-aminopurin-9-yl)sulfonylbenzoic acid (CID 4547720) is 2-(6-aminopurin-9-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-(6-aminopurin-9-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-(6-aminopurin-9-yl)sulfonylbenzoic acid is Nc1ncnc2c1ncn2S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(6-aminopurin-9-yl)sulfonylbenzoic acid?
The InChIKey is XUFTVHXZHZWUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4S/c13-10-9-11(15-5-14-10)17(6-16-9)22(20,21)8-4-2-1-3-7(8)12(18)19/h1-6H,(H,18,19)(H2,13,14,15).
What are the key properties of 2-(6-aminopurin-9-yl)sulfonylbenzoic acid?
2-(6-aminopurin-9-yl)sulfonylbenzoic acid has a molecular weight of 319.30 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)sulfonylbenzoic acid is sourced from PubChem (CID 4547720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).