5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid

C10H12N4O2S — CID 3246285

IUPAC5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid
SMILESO=C(O)CCCCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C10H12N4O2S/c15-7(16)3-1-2-4-14-6-13-8-9(14)11-5-12-10(8)17/h5-6H,1-4H2,(H,15,16)(H,11,12,17)
InChIKeyHESBYUPLTBYGLR-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.74
Rot. Bonds5

About 5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid

5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid (PubChem CID 3246285) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid.

Molecular Properties

Compound Name5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid
PubChem CID3246285
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid
SMILESO=C(O)CCCCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C10H12N4O2S/c15-7(16)3-1-2-4-14-6-13-8-9(14)11-5-12-10(8)17/h5-6H,1-4H2,(H,15,16)(H,11,12,17)
InChIKeyHESBYUPLTBYGLR-UHFFFAOYSA-N
XLogP1.74
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid?
The IUPAC name of 5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid (CID 3246285) is 5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid.
What is the SMILES notation for 5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid?
The canonical SMILES for 5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid is O=C(O)CCCCn1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid?
The InChIKey is HESBYUPLTBYGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c15-7(16)3-1-2-4-14-6-13-8-9(14)11-5-12-10(8)17/h5-6H,1-4H2,(H,15,16)(H,11,12,17).
What are the key properties of 5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid?
5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid has a molecular weight of 252.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-sulfanylidene-3H-purin-9-yl)pentanoic acid is sourced from PubChem (CID 3246285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).