7H-purin-6-ylmethanesulfinate

C6H5N4O2S- — CID 174680183

IUPAC7H-purin-6-ylmethanesulfinate
SMILESO=S([O-])Cc1ncnc2nc[nH]c12
InChIInChI=1S/C6H6N4O2S/c11-13(12)1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H2,(H,11,12)(H,7,8,9,10)/p-1
InChIKeyYULJIQAUPWMUIK-UHFFFAOYSA-M
MW197.20 g/mol
LogP-0.27
Rot. Bonds2

About 7H-purin-6-ylmethanesulfinate

7H-purin-6-ylmethanesulfinate (PubChem CID 174680183) has the molecular formula C6H5N4O2S- and a molecular weight of 197.20 g/mol. Its IUPAC name is 7H-purin-6-ylmethanesulfinate.

Molecular Properties

Compound Name7H-purin-6-ylmethanesulfinate
PubChem CID174680183
Molecular FormulaC6H5N4O2S-
Molecular Weight197.20 g/mol
Exact Mass197.01
IUPAC Name7H-purin-6-ylmethanesulfinate
SMILESO=S([O-])Cc1ncnc2nc[nH]c12
InChIInChI=1S/C6H6N4O2S/c11-13(12)1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H2,(H,11,12)(H,7,8,9,10)/p-1
InChIKeyYULJIQAUPWMUIK-UHFFFAOYSA-M
XLogP-0.27
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7H-purin-6-ylmethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7H-purin-6-ylmethanesulfinic acid
CID 174680184
7H-purine-6-sulfinate
CID 44538474
2-(7H-purin-6-yl)ethanol
CID 53402024
ethane;6-ethyl-7H-purine;molecular hydrogen
CID 143569207
6-tetradecyl-7H-purine
CID 101215358
N-methyl-2-(7H-purin-6-yl)acetonitrilium
CID 68737634
1-(7H-purin-6-yl)propan-2-ol
CID 174759958
6-[3-(4-fluorophenyl)propyl]-7H-purine
CID 158547626
2-amino-4-(7H-purin-6-yl)butanoic acid
CID 69404868
6-chloro-7H-purine
CID 5359277
6-chloro-7H-purine
CID 53349102
7H-purin-6-ylmethyl benzoate
CID 11288261

Frequently Asked Questions

What is the IUPAC name of 7H-purin-6-ylmethanesulfinate?
The IUPAC name of 7H-purin-6-ylmethanesulfinate (CID 174680183) is 7H-purin-6-ylmethanesulfinate.
What is the SMILES notation for 7H-purin-6-ylmethanesulfinate?
The canonical SMILES for 7H-purin-6-ylmethanesulfinate is O=S([O-])Cc1ncnc2nc[nH]c12.
What is the InChIKey of 7H-purin-6-ylmethanesulfinate?
The InChIKey is YULJIQAUPWMUIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N4O2S/c11-13(12)1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H2,(H,11,12)(H,7,8,9,10)/p-1.
What are the key properties of 7H-purin-6-ylmethanesulfinate?
7H-purin-6-ylmethanesulfinate has a molecular weight of 197.20 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-purin-6-ylmethanesulfinate is sourced from PubChem (CID 174680183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).