(2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid

C9H11N5O2S — CID 784867

IUPAC(2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid
SMILESCC[C@@H](Sc1nc2ncnc(N)c2[nH]1)C(=O)O
InChIInChI=1S/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)/t4-/m1/s1
InChIKeyUSXGXECUDHKQHW-SCSAIBSYSA-N
MW253.29 g/mol
LogP0.89
Rot. Bonds4

About (2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid

(2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid (PubChem CID 784867) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is (2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid
PubChem CID784867
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name(2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid
SMILESCC[C@@H](Sc1nc2ncnc(N)c2[nH]1)C(=O)O
InChIInChI=1S/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)/t4-/m1/s1
InChIKeyUSXGXECUDHKQHW-SCSAIBSYSA-N
XLogP0.89
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic 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 (2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid?
The IUPAC name of (2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid (CID 784867) is (2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid.
What is the SMILES notation for (2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid?
The canonical SMILES for (2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid is CC[C@@H](Sc1nc2ncnc(N)c2[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid?
The InChIKey is USXGXECUDHKQHW-SCSAIBSYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)/t4-/m1/s1.
What are the key properties of (2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid?
(2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid has a molecular weight of 253.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-amino-7H-purin-8-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 784867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).