2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid

C7H7N5O2S — CID 5200989

IUPAC2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid
SMILESNc1nc(SCC(=O)O)nc2nc[nH]c12
InChIInChI=1S/C7H7N5O2S/c8-5-4-6(10-2-9-4)12-7(11-5)15-1-3(13)14/h2H,1H2,(H,13,14)(H3,8,9,10,11,12)
InChIKeyLUZFFQFDMAPJNJ-UHFFFAOYSA-N
MW225.23 g/mol
LogP0.11
Rot. Bonds3

About 2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid

2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid (PubChem CID 5200989) has the molecular formula C7H7N5O2S and a molecular weight of 225.23 g/mol. Its IUPAC name is 2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid
PubChem CID5200989
Molecular FormulaC7H7N5O2S
Molecular Weight225.23 g/mol
Exact Mass225.03
IUPAC Name2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid
SMILESNc1nc(SCC(=O)O)nc2nc[nH]c12
InChIInChI=1S/C7H7N5O2S/c8-5-4-6(10-2-9-4)12-7(11-5)15-1-3(13)14/h2H,1H2,(H,13,14)(H3,8,9,10,11,12)
InChIKeyLUZFFQFDMAPJNJ-UHFFFAOYSA-N
XLogP0.11
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid 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 2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid (CID 5200989) is 2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid is Nc1nc(SCC(=O)O)nc2nc[nH]c12.
What is the InChIKey of 2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid?
The InChIKey is LUZFFQFDMAPJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O2S/c8-5-4-6(10-2-9-4)12-7(11-5)15-1-3(13)14/h2H,1H2,(H,13,14)(H3,8,9,10,11,12).
What are the key properties of 2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid?
2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid has a molecular weight of 225.23 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 5200989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).