N,N'-Methylenebis(adenosine diphosphate)
Basic information
- CAS
3128-30-1- Standard SMILES
OC[C@H]1O[C@@H](n2cnc3c(NCNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)ncnc32)[C@H](O)[C@@H]1O- InChIKey
LZYDDSMPHLWIAE-NAGRZYTCSA-N- Molecular formula
- C21H26N10O8
- Average molar mass
- 546.5 g/mol
- Monoisotopic mass
- 546.19350783
Names & identifiers
- Preferred name
- N,N'-Methylenebis(adenosine diphosphate)
- IUPAC
- (2R,3R,4S,5R)-2-[6-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
- English name
- N,N'-methylenebis(adenosine diphosphate)
- Molecular formula
- C21H26N10O8
- Molecular weight
- 546.49
Names & synonyms
Me-Bis(ADP)3128-30-1N,N'-Methylenebis(adenosine diphosphate)DTXSID801347746RefChem:161035DTXCID201776482(2R,3R,4S,5R)-2-[6-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diolAdenosine, N,N''-methylenebis-Adenosine, N,N''-methylenebis- (9CI)
Database identifiers
- CAS
3128-30-1- PubChem CID
- 160671
- DTXSID
DTXSID801347746
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 251 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 8
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 776
Physicochemical properties
- Boiling point
- 1093.4 · 1093.4±75.0 °C(Predicted)
- Density
- 2.14 · 2.14±0.1 g/cm3(Predicted)
- pka
- 12.81 · 12.81±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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