benzoic acid;7H-purin-6-amine

C19H17N5O4 — CID 86089299

IUPACbenzoic acid;7H-purin-6-amine
SMILESNc1ncnc2nc[nH]c12.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C5H5N5/c2*8-7(9)6-4-2-1-3-5-6;6-4-3-5(9-1-7-3)10-2-8-4/h2*1-5H,(H,8,9);1-2H,(H3,6,7,8,9,10)
InChIKeyLWRLVPHJXSFERG-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.70
Rot. Bonds2

About benzoic acid;7H-purin-6-amine

benzoic acid;7H-purin-6-amine (PubChem CID 86089299) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is benzoic acid;7H-purin-6-amine.

Molecular Properties

Compound Namebenzoic acid;7H-purin-6-amine
PubChem CID86089299
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Namebenzoic acid;7H-purin-6-amine
SMILESNc1ncnc2nc[nH]c12.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C5H5N5/c2*8-7(9)6-4-2-1-3-5-6;6-4-3-5(9-1-7-3)10-2-8-4/h2*1-5H,(H,8,9);1-2H,(H3,6,7,8,9,10)
InChIKeyLWRLVPHJXSFERG-UHFFFAOYSA-N
XLogP2.70
TPSA155.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzoic acid;7H-purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzoic acid;7H-purin-6-amine?
The IUPAC name of benzoic acid;7H-purin-6-amine (CID 86089299) is benzoic acid;7H-purin-6-amine.
What is the SMILES notation for benzoic acid;7H-purin-6-amine?
The canonical SMILES for benzoic acid;7H-purin-6-amine is Nc1ncnc2nc[nH]c12.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;7H-purin-6-amine?
The InChIKey is LWRLVPHJXSFERG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C5H5N5/c2*8-7(9)6-4-2-1-3-5-6;6-4-3-5(9-1-7-3)10-2-8-4/h2*1-5H,(H,8,9);1-2H,(H3,6,7,8,9,10).
What are the key properties of benzoic acid;7H-purin-6-amine?
benzoic acid;7H-purin-6-amine has a molecular weight of 379.38 g/mol, XLogP of 2.70, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;7H-purin-6-amine is sourced from PubChem (CID 86089299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).