7H-purin-6-ylmethanesulfinic acid

C6H6N4O2S — CID 174680184

IUPAC7H-purin-6-ylmethanesulfinic acid
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)
InChIKeyYULJIQAUPWMUIK-UHFFFAOYSA-N
MW198.21 g/mol
LogP0.07
Rot. Bonds2

About 7H-purin-6-ylmethanesulfinic acid

7H-purin-6-ylmethanesulfinic acid (PubChem CID 174680184) has the molecular formula C6H6N4O2S and a molecular weight of 198.21 g/mol. Its IUPAC name is 7H-purin-6-ylmethanesulfinic acid.

Molecular Properties

Compound Name7H-purin-6-ylmethanesulfinic acid
PubChem CID174680184
Molecular FormulaC6H6N4O2S
Molecular Weight198.21 g/mol
Exact Mass198.02
IUPAC Name7H-purin-6-ylmethanesulfinic acid
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)
InChIKeyYULJIQAUPWMUIK-UHFFFAOYSA-N
XLogP0.07
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7H-purin-6-ylmethanesulfinic acid 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-ylmethanesulfinate
CID 174680183
2-(7H-purin-6-yl)ethanol
CID 53402024
1-(7H-purin-6-yl)propan-2-ol
CID 174759958
ethane;6-ethyl-7H-purine;molecular hydrogen
CID 143569207
2-amino-4-(7H-purin-6-yl)butanoic acid
CID 69404868
7H-purine-6-sulfinate
CID 44538474
6-tetradecyl-7H-purine
CID 101215358
N-methyl-2-(7H-purin-6-yl)acetonitrilium
CID 68737634
7H-purin-6-ylmethyl benzoate
CID 11288261
(Z)-hydroxyimino-oxido-(7H-purin-6-yl)azanium
CID 135562679
(2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate
CID 87913178
2-(7H-purin-6-yloxy)acetic acid
CID 114335218

Frequently Asked Questions

What is the IUPAC name of 7H-purin-6-ylmethanesulfinic acid?
The IUPAC name of 7H-purin-6-ylmethanesulfinic acid (CID 174680184) is 7H-purin-6-ylmethanesulfinic acid.
What is the SMILES notation for 7H-purin-6-ylmethanesulfinic acid?
The canonical SMILES for 7H-purin-6-ylmethanesulfinic acid is O=S(O)Cc1ncnc2nc[nH]c12.
What is the InChIKey of 7H-purin-6-ylmethanesulfinic acid?
The InChIKey is YULJIQAUPWMUIK-UHFFFAOYSA-N. 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).
What are the key properties of 7H-purin-6-ylmethanesulfinic acid?
7H-purin-6-ylmethanesulfinic acid has a molecular weight of 198.21 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-purin-6-ylmethanesulfinic acid is sourced from PubChem (CID 174680184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).