Basic information
- CAS
142697-76-5- Standard SMILES
C[S+](C1C=CC(N)C1)C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)(O)O.O=S(=O)([O-])O- InChIKey
JGAGVHMDIMQTNK-UHFFFAOYSA-M- Molecular formula
- C16H26N6O12S3
- Average molar mass
- 590.6 g/mol
- Monoisotopic mass
- 590.07708381
Overview
structure given in first source; RN refers to disulfate, (1R(-)-1alpha,4beta)-isomer
Names & identifiers
- Preferred name
- S-(5'-deoxy-5'-adenosyl)-1-ammonio-4-(methylsulfonio)-2-cyclopentene
- IUPAC
- (4-aminocyclopent-2-en-1-yl)-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylsulfanium;hydrogen sulfate;sulfuric acid
- English name
- S-(5'-deoxy-5'-adenosyl)-1-ammonio-4-(methylsulfonio)-2-cyclopentene
- Molecular formula
- C16H23N6O3S.H2O4S.HO4S
- Molecular weight
- 574.61
Names & synonyms
Adomac142697-76-5S-(5'-Deoxy-5'-adenosyl)-1-ammonio-4-(methylsulfonio)-2-cyclopenteneRefChem:180557(4-aminocyclopent-2-en-1-yl)-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylsulfanium;hydrogen sulfate;sulfuric acidAdomac disulfateAdomac disulfate (1R(-)-(1alpha,4beta))-Adomac disulfate (1S(-)-(1alpha,4alpha))-(1R-(1alpha,4beta))-5'-((4-Amino-2-cyclopenten-1-yl)methylsulfonio)-5'-deoxyadenosine sulfate (salt) (1:1:1)5'-((4-Amino-2-cyclopenten-1-yl)methylsulfonio)-5'-deoxyadenosine (1R-(1alpha,4beta))-, sulfate (salt), sulfate (salt) (1:1:1)Adenosine, 5'-((4-amino-2-cyclopenten-1-yl)methylsulfonio)-5'-deoxy-, (1R-(1alpha,4beta))-, sulfate (salt), sulfate (salt) (1:1:1)
Database identifiers
- CAS
142697-76-5- PubChem CID
- 3083364
Properties
Computed structural properties
- Topological polar surface area
- 335 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 4
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 730
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…