Basic information
- CAS
6559-87-1- Standard SMILES
Cn1c(=S)c2[nH]c(SCCCO)nc2n(C)c1=O- InChIKey
JCJMVXGVDIFTHP-UHFFFAOYSA-N- Molecular formula
- C10H14N4O2S2
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 286.05581805
Names & identifiers
- Preferred name
- 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
- IUPAC
- 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Names & synonyms
NSC996566559-87-1DTXSID40398291NSC-996568-[(3-Hydroxypropyl)sulfanyl]-1,3-dimethyl-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one
Database identifiers
- CAS
6559-87-1- PubChem CID
- 3967764
- DTXSID
DTXSID40398291
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 355
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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