Basic information
- CAS
6165-03-3- Standard SMILES
OCC1OC(n2cnc3c(SCc4ccccc4)ncnc32)C(O)C1O- InChIKey
OMJRXFOHHLLDFR-UHFFFAOYSA-N- Molecular formula
- C17H18N4O4S
- Average molar mass
- 374.4 g/mol
- Monoisotopic mass
- 374.10487624
Overview
a subversive substrate of T gondii adenosine kinase; structure in first source
Names & identifiers
- Preferred name
- 6-Benzylthioinosine
- IUPAC
- 2-(6-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
- English name
- 2-(6-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
- Molecular formula
- C17H18N4O4S
- Molecular weight
- 374.42
Names & synonyms
6-Benzylthioinosine6165-03-3RefChem:104261NSC262736-BenzylthionebularineMLS0027028296-Benzylthiopurine ribonucleosideNSC-262736-(benzylsulfanyl)-9-pentofuranosyl-9h-purineCHEMBL178704SCHEMBL15427008DTXSID10977234
Show more names
Inosine, 6-S-(phenylmethyl)-6-thio-2-(6-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
NSC 26273AKOS040747633EBC-277101NCI60_002098PD011360SMR001566656AI3-502729H-Purine, 6-(benzylthio)-9-beta-D-ribofuranosyl-
Database identifiers
- CAS
6165-03-3- PubChem CID
- 95263
- DTXSID
DTXSID10977234- ChEMBL
CHEMBL178704、CHEMBL60662
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 470
Physicochemical properties
- Melting point
- 128 · 128-130 °C
- Boiling point
- 689.8 · 689.8±65.0 °C(Predicted)
- Density
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- pka
- 13.08 · 13.08±0.70(Predicted)
Chemistry & industry
Applications
Uses6-Benzylthioinosine is a compound with antileukemic activity that increases cytotoxicity against acute myeloid leukemia cells when combined with metformin, modulating cellular metabolism and signaling pathways through multiple mechanisms.
Suppliers2 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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