S-(3-Deazaadenosyl)homocysteine
Basic information
- CAS
53199-57-8- Standard SMILES
Nc1nccc2c1ncn2C1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O- InChIKey
KXHTUDZDRGHVIU-OJXVBODGSA-N- Molecular formula
- C15H21N5O5S
- Average molar mass
- 383.4 g/mol
- Monoisotopic mass
- 383.12633996
Overview
structure in first source
Names & identifiers
- Preferred name
- S-(3-Deazaadenosyl)homocysteine
- IUPAC
- (2S)-2-amino-4-[[(2S,3S,4R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
- English name
- S-(3-deazaadenosyl)homocysteine
- Molecular formula
- C15H21N5O5S
- Molecular weight
- 383.42
Names & synonyms
3-DeazaadenosylhomocysteineS-(3-Deazaadenosyl)homocysteine53199-57-8S-(3-Deazaadenosyl)-L-homocysteineRefChem:180541(2S)-2-amino-4-[[(2S,3S,4R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acidS-(3-Deazaadenosyl)-L-homocysteine monohydrate1H-Imidazo(4,5-C)pyridin-4-amine, 1-(5-S-(3-amino-3-carboxypropyl)-5-thio-beta-D-ribofuranosyl)-, (S)-L-Homocysteine, S-[1-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-1,5-dideoxy-β-D-ribofuranos-5-yl]-
Database identifiers
- CAS
53199-57-8- PubChem CID
- 124126
Properties
Computed structural properties
- XLogP
- -4
- Topological polar surface area
- 195 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Boiling point
- 780.916 · 780.916±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.805 · 1.805±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.223 · 2.223±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…