tris(2-hydroxybenzoic acid);7H-purin-6-amine

C26H23N5O9 — CID 139077008

IUPACtris(2-hydroxybenzoic acid);7H-purin-6-amine
SMILESNc1ncnc2nc[nH]c12.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O
InChIInChI=1S/3C7H6O3.C5H5N5/c3*8-6-4-2-1-3-5(6)7(9)10;6-4-3-5(9-1-7-3)10-2-8-4/h3*1-4,8H,(H,9,10);1-2H,(H3,6,7,8,9,10)
InChIKeyWMYGHSZZEHJGID-UHFFFAOYSA-N
MW549.50 g/mol
LogP3.21
Rot. Bonds3

About tris(2-hydroxybenzoic acid);7H-purin-6-amine

tris(2-hydroxybenzoic acid);7H-purin-6-amine (PubChem CID 139077008) has the molecular formula C26H23N5O9 and a molecular weight of 549.50 g/mol. Its IUPAC name is tris(2-hydroxybenzoic acid);7H-purin-6-amine.

Molecular Properties

Compound Nametris(2-hydroxybenzoic acid);7H-purin-6-amine
PubChem CID139077008
Molecular FormulaC26H23N5O9
Molecular Weight549.50 g/mol
Exact Mass549.15
IUPAC Nametris(2-hydroxybenzoic acid);7H-purin-6-amine
SMILESNc1ncnc2nc[nH]c12.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O
InChIInChI=1S/3C7H6O3.C5H5N5/c3*8-6-4-2-1-3-5(6)7(9)10;6-4-3-5(9-1-7-3)10-2-8-4/h3*1-4,8H,(H,9,10);1-2H,(H3,6,7,8,9,10)
InChIKeyWMYGHSZZEHJGID-UHFFFAOYSA-N
XLogP3.21
TPSA253.07 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 53.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxybenzoic acid);7H-purin-6-amine?
The IUPAC name of tris(2-hydroxybenzoic acid);7H-purin-6-amine (CID 139077008) is tris(2-hydroxybenzoic acid);7H-purin-6-amine.
What is the SMILES notation for tris(2-hydroxybenzoic acid);7H-purin-6-amine?
The canonical SMILES for tris(2-hydroxybenzoic acid);7H-purin-6-amine is Nc1ncnc2nc[nH]c12.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.
What is the InChIKey of tris(2-hydroxybenzoic acid);7H-purin-6-amine?
The InChIKey is WMYGHSZZEHJGID-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H6O3.C5H5N5/c3*8-6-4-2-1-3-5(6)7(9)10;6-4-3-5(9-1-7-3)10-2-8-4/h3*1-4,8H,(H,9,10);1-2H,(H3,6,7,8,9,10).
What are the key properties of tris(2-hydroxybenzoic acid);7H-purin-6-amine?
tris(2-hydroxybenzoic acid);7H-purin-6-amine has a molecular weight of 549.50 g/mol, XLogP of 3.21, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxybenzoic acid);7H-purin-6-amine is sourced from PubChem (CID 139077008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).