2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid

C13H11N5O2S — CID 104825757

IUPAC2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid
SMILESNc1cccc(CSc2ncnc3nc[nH]c23)c1C(=O)O
InChIInChI=1S/C13H11N5O2S/c14-8-3-1-2-7(9(8)13(19)20)4-21-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4,14H2,(H,19,20)(H,15,16,17,18)
InChIKeyLSYDSSOGYMOGJI-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.93
Rot. Bonds4

About 2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid

2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid (PubChem CID 104825757) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid
PubChem CID104825757
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid
SMILESNc1cccc(CSc2ncnc3nc[nH]c23)c1C(=O)O
InChIInChI=1S/C13H11N5O2S/c14-8-3-1-2-7(9(8)13(19)20)4-21-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4,14H2,(H,19,20)(H,15,16,17,18)
InChIKeyLSYDSSOGYMOGJI-UHFFFAOYSA-N
XLogP1.93
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid (CID 104825757) is 2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid is Nc1cccc(CSc2ncnc3nc[nH]c23)c1C(=O)O.
What is the InChIKey of 2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid?
The InChIKey is LSYDSSOGYMOGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c14-8-3-1-2-7(9(8)13(19)20)4-21-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4,14H2,(H,19,20)(H,15,16,17,18).
What are the key properties of 2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid?
2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid has a molecular weight of 301.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 104825757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).