2-(6-sulfanylidene-3H-purin-9-yl)acetic acid

C7H6N4O2S — CID 3737309

IUPAC2-(6-sulfanylidene-3H-purin-9-yl)acetic acid
SMILESO=C(O)Cn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C7H6N4O2S/c12-4(13)1-11-3-10-5-6(11)8-2-9-7(5)14/h2-3H,1H2,(H,12,13)(H,8,9,14)
InChIKeyUWBGLGXWXFVHCS-UHFFFAOYSA-N
MW210.22 g/mol
LogP0.57
Rot. Bonds2

About 2-(6-sulfanylidene-3H-purin-9-yl)acetic acid

2-(6-sulfanylidene-3H-purin-9-yl)acetic acid (PubChem CID 3737309) has the molecular formula C7H6N4O2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 2-(6-sulfanylidene-3H-purin-9-yl)acetic acid.

Molecular Properties

Compound Name2-(6-sulfanylidene-3H-purin-9-yl)acetic acid
PubChem CID3737309
Molecular FormulaC7H6N4O2S
Molecular Weight210.22 g/mol
Exact Mass210.02
IUPAC Name2-(6-sulfanylidene-3H-purin-9-yl)acetic acid
SMILESO=C(O)Cn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C7H6N4O2S/c12-4(13)1-11-3-10-5-6(11)8-2-9-7(5)14/h2-3H,1H2,(H,12,13)(H,8,9,14)
InChIKeyUWBGLGXWXFVHCS-UHFFFAOYSA-N
XLogP0.57
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 50.57
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 2-(6-sulfanylidene-3H-purin-9-yl)acetic acid?
The IUPAC name of 2-(6-sulfanylidene-3H-purin-9-yl)acetic acid (CID 3737309) is 2-(6-sulfanylidene-3H-purin-9-yl)acetic acid.
What is the SMILES notation for 2-(6-sulfanylidene-3H-purin-9-yl)acetic acid?
The canonical SMILES for 2-(6-sulfanylidene-3H-purin-9-yl)acetic acid is O=C(O)Cn1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 2-(6-sulfanylidene-3H-purin-9-yl)acetic acid?
The InChIKey is UWBGLGXWXFVHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2S/c12-4(13)1-11-3-10-5-6(11)8-2-9-7(5)14/h2-3H,1H2,(H,12,13)(H,8,9,14).
What are the key properties of 2-(6-sulfanylidene-3H-purin-9-yl)acetic acid?
2-(6-sulfanylidene-3H-purin-9-yl)acetic acid has a molecular weight of 210.22 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-sulfanylidene-3H-purin-9-yl)acetic acid is sourced from PubChem (CID 3737309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).