Basic information
- CAS
72877-49-7- Standard SMILES
Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@@H]2O[C@]2(CO)[C@@H]1O- InChIKey
KFVDGQIFGNKMLJ-WELJQELGSA-N- Molecular formula
- C11H13N5O4
- Average molar mass
- 279.25 g/mol
- Monoisotopic mass
- 279.09675391
Overview
see also neplanocin A; structure in first source
Names & identifiers
- Preferred name
- Neplanocin B
- IUPAC
- (1R,2R,3S,4S,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,4-diol
- English name
- neplanocin B
- Molecular formula
- C11H13N5O4
- Molecular weight
- 279.25
Names & synonyms
Neplanocin B72877-49-7RefChem:1654803-(6-Amino-9H-purin-9-yl)-1-(hydroxymethyl)-6-oxabicyclo(3.1.0)hexane-2,4-diol3-(6-Amino-9H-purin-9-yl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,4-diolSCHEMBL29885713DTXSID709936576-Oxabicyclo(3.1.0)hexane-2,4-diol, 3-(6-amino-9H-purin-9-yl)-1-(hydroxymethyl)-(1R,2R,3S,4S,5S)-3-(6-amino-9H-purin-9-yl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,4-diol(1R,2R,3S,4S,5S)-3-(6-AMINOPURIN-9-YL)-1-(HYDROXYMETHYL)-6-OXABICYCLO[3.1.0]HEXANE-2,4-DIOL(1R,2R,3S,4S,5S)-3-(6-Amino-9H-purine-9-yl)-1-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexane-2,4-diol
Database identifiers
- CAS
72877-49-7- PubChem CID
- 175227
- DTXSID
DTXSID70993657- Nikkaji
- J135.579A
Properties
Computed structural properties
- XLogP
- -2.3
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 414
Physicochemical properties
- Boiling point
- 704.686 · 704.686±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 2.306 · 2.306±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.186 · 13.186±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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