7H-purine-6-sulfinate

C5H3N4O2S- — CID 44538474

IUPAC7H-purine-6-sulfinate
SMILESO=S([O-])c1ncnc2nc[nH]c12
InChIInChI=1S/C5H4N4O2S/c10-12(11)5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H,10,11)(H,6,7,8,9)/p-1
InChIKeyHHXQKAMEEHJDMV-UHFFFAOYSA-M
MW183.17 g/mol
LogP-0.41
Rot. Bonds1

About 7H-purine-6-sulfinate

7H-purine-6-sulfinate (PubChem CID 44538474) has the molecular formula C5H3N4O2S- and a molecular weight of 183.17 g/mol. Its IUPAC name is 7H-purine-6-sulfinate.

Molecular Properties

Compound Name7H-purine-6-sulfinate
PubChem CID44538474
Molecular FormulaC5H3N4O2S-
Molecular Weight183.17 g/mol
Exact Mass183.00
IUPAC Name7H-purine-6-sulfinate
SMILESO=S([O-])c1ncnc2nc[nH]c12
InChIInChI=1S/C5H4N4O2S/c10-12(11)5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H,10,11)(H,6,7,8,9)/p-1
InChIKeyHHXQKAMEEHJDMV-UHFFFAOYSA-M
XLogP-0.41
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7H-purin-6-ylmethanesulfinate
CID 174680183
7H-purin-6-ylmethanesulfinic acid
CID 174680184
6-chloro-7H-purine
CID 5359277
6-chloro-7H-purine
CID 53349102
bis(7H-purin-6-amine);sulfate
CID 23616791
7H-purin-6-amine;hydrochloride
CID 169432832
CID 67796265
CID 67796265
1,7-dihydropurin-6-one
CID 135546991
molecular hydrogen;6-propan-2-yl-7H-purine
CID 171499387
1-(7H-purin-6-yl)ethanol
CID 18670461
dicopper;dioxidanium;tetrakis(7H-purin-6-amine)
CID 5231973
6-chloro-7H-purine;propan-2-one
CID 87503855

Frequently Asked Questions

What is the IUPAC name of 7H-purine-6-sulfinate?
The IUPAC name of 7H-purine-6-sulfinate (CID 44538474) is 7H-purine-6-sulfinate.
What is the SMILES notation for 7H-purine-6-sulfinate?
The canonical SMILES for 7H-purine-6-sulfinate is O=S([O-])c1ncnc2nc[nH]c12.
What is the InChIKey of 7H-purine-6-sulfinate?
The InChIKey is HHXQKAMEEHJDMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4N4O2S/c10-12(11)5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H,10,11)(H,6,7,8,9)/p-1.
What are the key properties of 7H-purine-6-sulfinate?
7H-purine-6-sulfinate has a molecular weight of 183.17 g/mol, XLogP of -0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-purine-6-sulfinate is sourced from PubChem (CID 44538474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).