3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid

C8H8N4O2S — CID 3246295

IUPAC3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid
SMILESO=C(O)CCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C8H8N4O2S/c13-5(14)1-2-12-4-11-6-7(12)9-3-10-8(6)15/h3-4H,1-2H2,(H,13,14)(H,9,10,15)
InChIKeyZDOQZHPZIGZOFO-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.96
Rot. Bonds3

About 3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid

3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid (PubChem CID 3246295) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid
PubChem CID3246295
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Name3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid
SMILESO=C(O)CCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C8H8N4O2S/c13-5(14)1-2-12-4-11-6-7(12)9-3-10-8(6)15/h3-4H,1-2H2,(H,13,14)(H,9,10,15)
InChIKeyZDOQZHPZIGZOFO-UHFFFAOYSA-N
XLogP0.96
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid?
The IUPAC name of 3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid (CID 3246295) is 3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid.
What is the SMILES notation for 3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid?
The canonical SMILES for 3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid is O=C(O)CCn1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid?
The InChIKey is ZDOQZHPZIGZOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c13-5(14)1-2-12-4-11-6-7(12)9-3-10-8(6)15/h3-4H,1-2H2,(H,13,14)(H,9,10,15).
What are the key properties of 3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid?
3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid has a molecular weight of 224.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-sulfanylidene-3H-purin-9-yl)propanoic acid is sourced from PubChem (CID 3246295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).