sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one

C9H11N4NaOS2 — CID 23715658

IUPACsodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one
SMILESCCSc1nc2c([n-]1)c(=S)n(C)c(=O)n2C.[Na+]
InChIInChI=1S/C9H12N4OS2.Na/c1-4-16-8-10-5-6(11-8)12(2)9(14)13(3)7(5)15;/h4H2,1-3H3,(H,10,11,15);/q;+1/p-1
InChIKeyOVNNRVBQIIDEDN-UHFFFAOYSA-M
MW278.34 g/mol
LogP-1.93
Rot. Bonds2

About sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one

sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one (PubChem CID 23715658) has the molecular formula C9H11N4NaOS2 and a molecular weight of 278.34 g/mol. Its IUPAC name is sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one.

Molecular Properties

Compound Namesodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one
PubChem CID23715658
Molecular FormulaC9H11N4NaOS2
Molecular Weight278.34 g/mol
Exact Mass278.03
IUPAC Namesodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one
SMILESCCSc1nc2c([n-]1)c(=S)n(C)c(=O)n2C.[Na+]
InChIInChI=1S/C9H12N4OS2.Na/c1-4-16-8-10-5-6(11-8)12(2)9(14)13(3)7(5)15;/h4H2,1-3H3,(H,10,11,15);/q;+1/p-1
InChIKeyOVNNRVBQIIDEDN-UHFFFAOYSA-M
XLogP-1.93
TPSA53.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,6,9-Tetrahydro-1,3-dimethyl-8-((2-(1-pyrrolidinyl)ethyl)thio)-6-thioxo-2H-purin-2-one
CID 3034554
1,3,6,7-Tetrahydro-1,3,7-trimethyl-6-thioxo-2H-purin-2-one
CID 25768
1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one
CID 3034525
8-Butylthio-6-thiotheophylline
CID 3034531
Theophylline, 8-(sec-butylthio)-6-thio-
CID 3034533
8-(Cyclohexylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one
CID 3034535
8-((2-Aminoethyl)thio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one
CID 3034555
8-hexan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
CID 3958004
8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
CID 4596120
1,3-dimethyl-8-pentan-2-ylsulfanyl-6-sulfanylidene-7H-purin-2-one
CID 5024090
8-hexan-3-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
CID 5028368
Theophylline, 8-ethylthio-6-thio-
CID 3034527

Frequently Asked Questions

What is the IUPAC name of sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one?
The IUPAC name of sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one (CID 23715658) is sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one.
What is the SMILES notation for sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one?
The canonical SMILES for sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one is CCSc1nc2c([n-]1)c(=S)n(C)c(=O)n2C.[Na+].
What is the InChIKey of sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one?
The InChIKey is OVNNRVBQIIDEDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N4OS2.Na/c1-4-16-8-10-5-6(11-8)12(2)9(14)13(3)7(5)15;/h4H2,1-3H3,(H,10,11,15);/q;+1/p-1.
What are the key properties of sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one?
sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one has a molecular weight of 278.34 g/mol, XLogP of -1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidenepurin-7-id-2-one is sourced from PubChem (CID 23715658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).