Basic information
- CAS
53458-25-6- Standard SMILES
CCSCC1OC(n2cnc3c(N)nc(N)nc32)C(O)C1O- InChIKey
LRNZCUFEERSRFV-UHFFFAOYSA-N- Molecular formula
- C12H18N6O3S
- Average molar mass
- 326.38 g/mol
- Monoisotopic mass
- 326.11610963
Names & identifiers
- Preferred name
- 9-(5-S-ethyl-5-thiopentofuranosyl)-9H-purine-2,6-diamine
- IUPAC
- 2-(2,6-diaminopurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
Names & synonyms
53458-25-6NSC166534DTXSID303046249-(5-S-ethyl-5-thiopentofuranosyl)-9H-purine-2,6-diamineNSC-166534
Database identifiers
- CAS
53458-25-6- PubChem CID
- 296402
- DTXSID
DTXSID30304624
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 394
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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