[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-(6-hydroxy-6-methylheptan-2-yl)phosphonamidic acid
Basic information
- CAS
110501-34-3- Standard SMILES
CC(CCCC(C)(C)O)NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O- InChIKey
UOHRDJCCUZRVBF-QIFOKDCASA-N- Molecular formula
- C18H31N6O7P
- Average molar mass
- 474.4 g/mol
- Monoisotopic mass
- 474.19918435
Names & identifiers
- Preferred name
- [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-(6-hydroxy-6-methylheptan-2-yl)phosphonamidic acid
- IUPAC
- [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-(6-hydroxy-6-methylheptan-2-yl)phosphonamidic acid
- English name
- Adenosine 5'-[phosporamidic acid (5-hydroxy-1,5-dimethylhexyl)] ester
- Molecular formula
- C18H31N6O7P
- Molecular weight
- 474.45
Names & synonyms
110501-34-3Adenosine 5'-[phosporamidic acid (5-hydroxy-1,5-dimethylhexyl)] esterAdenosine, 5'-[hydrogen (5-hydroxy-1,5-dimethylhexyl)phosphoramidate] (9CI)
Database identifiers
- CAS
110501-34-3- PubChem CID
- 10322659
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 676
Physicochemical properties
- Boiling point
- 762.637 · 762.637±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.662 · 1.662±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.332 · -0.332±0.50(predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…