Basic information
- CAS
104826-49-5- Standard SMILES
Nc1ccc(O[C@@H]2O[C@H](COC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](OP(=O)(O)O)[C@H]2O)cc1- InChIKey
RBDPKXGJVZOBCL-UHFFFAOYSA-N- Molecular formula
- C16H26NO12P
- Average molar mass
- 455.35 g/mol
- Monoisotopic mass
- 455.11926226
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-Aminophenylribofuranoside 3-(ribit-5-yl phosphate)
- IUPAC
- [(2R,3S,4R,5S)-5-(4-aminophenoxy)-4-hydroxy-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]methyl]oxolan-3-yl] dihydrogen phosphate
- English name
- 4-aminophenylribofuranoside 3-(ribit-5-yl phosphate)
- Molecular formula
- C16H26NO12P
- Molecular weight
- 455.35
Names & synonyms
APRRP104826-49-54-Aminophenylribofuranoside 3-(ribit-5-yl phosphate)RefChem:97873SCHEMBL30456118β-D-Ribofuranoside, 4-aminophenyl, 3-(dihydrogen phosphate), 5-ester with D-ribitol (9CI)
Database identifiers
- CAS
104826-49-5- PubChem CID
- 196384
Properties
Computed structural properties
- XLogP
- -3.9
- Topological polar surface area
- 222 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 11
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 556
Physicochemical properties
- Boiling point
- 821.2 · 821.2±75.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- pka
- 1.36 · 1.36±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…