sodium [6-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate
Basic information
- CAS
55684-33-8- Standard SMILES
CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1c(=S)[nH]c2c(N)ncnc21.[Na+]- InChIKey
NQOMWYDTQBDPCA-UHFFFAOYSA-N- Molecular formula
- C14H18N5NaO7PS+
- Average molar mass
- 454.35 g/mol
- Monoisotopic mass
- 454.05622538
Names & identifiers
- Preferred name
- sodium [6-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate
- IUPAC
- sodium [6-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate
Names & synonyms
55684-33-8DTXSID60712697NSC239660NSC-239660Adenosine,7,8-dihydro-8-thioxo-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate,monosodium salt (9CI)sodium;[6-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate
Database identifiers
- CAS
55684-33-8- PubChem CID
- 54599285
- DTXSID
DTXSID60712697
Properties
Computed structural properties
- Topological polar surface area
- 190 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 1
- Complexity
- 701
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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