3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid

C8H9N5O2S — CID 785306

IUPAC3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid
SMILESNc1ncnc2nc(SCCC(=O)O)[nH]c12
InChIInChI=1S/C8H9N5O2S/c9-6-5-7(11-3-10-6)13-8(12-5)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13)
InChIKeyNCFCRBQEUIJUNG-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.50
Rot. Bonds4

About 3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid

3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid (PubChem CID 785306) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is 3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid
PubChem CID785306
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid
SMILESNc1ncnc2nc(SCCC(=O)O)[nH]c12
InChIInChI=1S/C8H9N5O2S/c9-6-5-7(11-3-10-6)13-8(12-5)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13)
InChIKeyNCFCRBQEUIJUNG-UHFFFAOYSA-N
XLogP0.50
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid (CID 785306) is 3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid is Nc1ncnc2nc(SCCC(=O)O)[nH]c12.
What is the InChIKey of 3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid?
The InChIKey is NCFCRBQEUIJUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c9-6-5-7(11-3-10-6)13-8(12-5)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13).
What are the key properties of 3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid?
3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid has a molecular weight of 239.26 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-7H-purin-8-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 785306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).