purin-9-yl sulfite

C5H3N4O3S- — CID 57046248

IUPACpurin-9-yl sulfite
SMILESO=S([O-])On1cnc2cncnc21
InChIInChI=1S/C5H4N4O3S/c10-13(11)12-9-3-8-4-1-6-2-7-5(4)9/h1-3H,(H,10,11)/p-1
InChIKeyVCVLBZGGTRZEIA-UHFFFAOYSA-M
MW199.17 g/mol
LogP-0.95
Rot. Bonds2

About purin-9-yl sulfite

purin-9-yl sulfite (PubChem CID 57046248) has the molecular formula C5H3N4O3S- and a molecular weight of 199.17 g/mol. Its IUPAC name is purin-9-yl sulfite.

Molecular Properties

Compound Namepurin-9-yl sulfite
PubChem CID57046248
Molecular FormulaC5H3N4O3S-
Molecular Weight199.17 g/mol
Exact Mass198.99
IUPAC Namepurin-9-yl sulfite
SMILESO=S([O-])On1cnc2cncnc21
InChIInChI=1S/C5H4N4O3S/c10-13(11)12-9-3-8-4-1-6-2-7-5(4)9/h1-3H,(H,10,11)/p-1
InChIKeyVCVLBZGGTRZEIA-UHFFFAOYSA-M
XLogP-0.95
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-methoxypurine
CID 56998918
benzimidazol-1-yl sulfite
CID 57025015
9-iodopurine
CID 70189684
9-bromopurine
CID 91356605
9-chloropurine;hydrochloride
CID 69266784
ethyl 3-hydroxy-2-purin-9-ylpropanoate
CID 70096273
9-(2-chloropropan-2-yl)purine
CID 174393193
2-purin-9-ylethanamine
CID 86106662
sodium;hydride;9-hydroxypurine
CID 174050509
9-(3-chloropropyl)purine
CID 22715671
CID 123371855
CID 123371855
9-(3-methylbutyl)purine
CID 20771994

Frequently Asked Questions

What is the IUPAC name of purin-9-yl sulfite?
The IUPAC name of purin-9-yl sulfite (CID 57046248) is purin-9-yl sulfite.
What is the SMILES notation for purin-9-yl sulfite?
The canonical SMILES for purin-9-yl sulfite is O=S([O-])On1cnc2cncnc21.
What is the InChIKey of purin-9-yl sulfite?
The InChIKey is VCVLBZGGTRZEIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4N4O3S/c10-13(11)12-9-3-8-4-1-6-2-7-5(4)9/h1-3H,(H,10,11)/p-1.
What are the key properties of purin-9-yl sulfite?
purin-9-yl sulfite has a molecular weight of 199.17 g/mol, XLogP of -0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for purin-9-yl sulfite is sourced from PubChem (CID 57046248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).