2-(7H-purin-6-ylamino)benzoic acid

C12H9N5O2 — CID 3040814

IUPAC2-(7H-purin-6-ylamino)benzoic acid
SMILESO=C(O)c1ccccc1Nc1ncnc2nc[nH]c12
InChIInChI=1S/C12H9N5O2/c18-12(19)7-3-1-2-4-8(7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,18,19)(H2,13,14,15,16,17)
InChIKeyRXJFLVFJKUYTGJ-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.79
Rot. Bonds3

About 2-(7H-purin-6-ylamino)benzoic acid

2-(7H-purin-6-ylamino)benzoic acid (PubChem CID 3040814) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-(7H-purin-6-ylamino)benzoic acid.

Molecular Properties

Compound Name2-(7H-purin-6-ylamino)benzoic acid
PubChem CID3040814
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name2-(7H-purin-6-ylamino)benzoic acid
SMILESO=C(O)c1ccccc1Nc1ncnc2nc[nH]c12
InChIInChI=1S/C12H9N5O2/c18-12(19)7-3-1-2-4-8(7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,18,19)(H2,13,14,15,16,17)
InChIKeyRXJFLVFJKUYTGJ-UHFFFAOYSA-N
XLogP1.79
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-6-ylamino)benzoic acid?
The IUPAC name of 2-(7H-purin-6-ylamino)benzoic acid (CID 3040814) is 2-(7H-purin-6-ylamino)benzoic acid.
What is the SMILES notation for 2-(7H-purin-6-ylamino)benzoic acid?
The canonical SMILES for 2-(7H-purin-6-ylamino)benzoic acid is O=C(O)c1ccccc1Nc1ncnc2nc[nH]c12.
What is the InChIKey of 2-(7H-purin-6-ylamino)benzoic acid?
The InChIKey is RXJFLVFJKUYTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c18-12(19)7-3-1-2-4-8(7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,18,19)(H2,13,14,15,16,17).
What are the key properties of 2-(7H-purin-6-ylamino)benzoic acid?
2-(7H-purin-6-ylamino)benzoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-6-ylamino)benzoic acid is sourced from PubChem (CID 3040814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).