sodium 6-oxo-1,7-dihydropurine-2-thiolate

C5H3N4NaOS — CID 135547004

IUPACsodium 6-oxo-1,7-dihydropurine-2-thiolate
SMILESO=c1[15nH][13c]([S-])[15n]c2nc[nH]c12.[Na+]
InChIInChI=1S/C5H4N4OS.Na/c10-4-2-3(7-1-6-2)8-5(11)9-4;/h1H,(H3,6,7,8,9,10,11);/q;+1/p-1/i5+1,8+1,9+1;
InChIKeyMYSULTPODUXIGN-GWFXBUFQSA-M
MW193.14 g/mol
LogP-3.44
Rot. Bonds

About sodium 6-oxo-1,7-dihydropurine-2-thiolate

sodium 6-oxo-1,7-dihydropurine-2-thiolate (PubChem CID 135547004) has the molecular formula C5H3N4NaOS and a molecular weight of 193.14 g/mol. Its IUPAC name is sodium 6-oxo-1,7-dihydropurine-2-thiolate.

Molecular Properties

Compound Namesodium 6-oxo-1,7-dihydropurine-2-thiolate
PubChem CID135547004
Molecular FormulaC5H3N4NaOS
Molecular Weight193.14 g/mol
Exact Mass192.99
IUPAC Namesodium 6-oxo-1,7-dihydropurine-2-thiolate
SMILESO=c1[15nH][13c]([S-])[15n]c2nc[nH]c12.[Na+]
InChIInChI=1S/C5H4N4OS.Na/c10-4-2-3(7-1-6-2)8-5(11)9-4;/h1H,(H3,6,7,8,9,10,11);/q;+1/p-1/i5+1,8+1,9+1;
InChIKeyMYSULTPODUXIGN-GWFXBUFQSA-M
XLogP-3.44
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.14
LogP ≤ 5-3.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1,7-dihydropurin-6-one
CID 135421792
2-chloro-1,7-dihydropurin-6-one
CID 160598455
2-methyl-1,7-dihydropurin-6-one
CID 135449674
2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one
CID 137190272
CID 135997841
CID 135997841
2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979
magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
1,7-dihydropurin-6-one
CID 135546991
azane;1,7-dihydropurin-6-one
CID 158320966
2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
CID 174295728

Frequently Asked Questions

What is the IUPAC name of sodium 6-oxo-1,7-dihydropurine-2-thiolate?
The IUPAC name of sodium 6-oxo-1,7-dihydropurine-2-thiolate (CID 135547004) is sodium 6-oxo-1,7-dihydropurine-2-thiolate.
What is the SMILES notation for sodium 6-oxo-1,7-dihydropurine-2-thiolate?
The canonical SMILES for sodium 6-oxo-1,7-dihydropurine-2-thiolate is O=c1[15nH][13c]([S-])[15n]c2nc[nH]c12.[Na+].
What is the InChIKey of sodium 6-oxo-1,7-dihydropurine-2-thiolate?
The InChIKey is MYSULTPODUXIGN-GWFXBUFQSA-M. The full InChI is InChI=1S/C5H4N4OS.Na/c10-4-2-3(7-1-6-2)8-5(11)9-4;/h1H,(H3,6,7,8,9,10,11);/q;+1/p-1/i5+1,8+1,9+1;.
What are the key properties of sodium 6-oxo-1,7-dihydropurine-2-thiolate?
sodium 6-oxo-1,7-dihydropurine-2-thiolate has a molecular weight of 193.14 g/mol, XLogP of -3.44, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-oxo-1,7-dihydropurine-2-thiolate is sourced from PubChem (CID 135547004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).