Basic information
- CAS
69926-59-6- Standard SMILES
Nc1ncnc2c1ncn2CC[C@H](O)CO- InChIKey
SJTGBHCHRMNUPZ-LURJTMIESA-N- Molecular formula
- C9H13N5O2
- Average molar mass
- 223.23 g/mol
- Monoisotopic mass
- 223.10692467
Overview
affects the enzymatic stability & base-pairing properties of oligodeoxynucleotides; structure given in first source; RN given is for (S)-isomer
Names & identifiers
- Preferred name
- 9-(3,4-Dihydroxybutyl)adenine
- IUPAC
- (2S)-4-(6-aminopurin-9-yl)butane-1,2-diol
- English name
- 9-(3,4-dihydroxybutyl)adenine
- Molecular formula
- C9H13N5O2
- Molecular weight
- 223.23
Names & synonyms
9-Dhbad9-(3,4-Dihydroxybutyl)adenine69926-59-6RefChem:107648(2S)-4-(6-aminopurin-9-yl)butane-1,2-diol(S)-4-(6-Amino-9H-purin-9-yl)-1,2-butanediol1,2-Butanediol, 4-(6-amino-9H-purin-9-yl)-, (S)-(2s)-4-(6-amino-9h-purin-9-yl)butane-1,2-diolSCHEMBL5965418CHEMBL3250907DTXSID209901919-[(S)-3,4-Dihydroxybutyl]adenine
Show more names
1,2-Butanediol, 4-(6-amino-9H-purin-9-yl)-, (S)- (9CI)
(s)-9-(3,4-dihydroxybutyl)-adenine4-(6-amino-9H-purin-9-yl)butane-1,2-diol
Database identifiers
- CAS
69926-59-6- PubChem CID
- 129674
- DTXSID
DTXSID20990191- ChEMBL
CHEMBL3250907
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Melting point
- 226 · 226-227 °C(Solvent: Ethanol)
- Boiling point
- 567.299 · 567.299±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.632 · 1.632±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.118 · 14.118±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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