Biotinyl-adenoside diphosphate
Basic information
- CAS
100844-62-0- Standard SMILES
O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCCNC(=O)CNc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)O)C(O)C1O- InChIKey
DMZDLCTXFPJCIZ-UHFFFAOYSA-N- Molecular formula
- C28H45N9O13P2S
- Average molar mass
- 809.7 g/mol
- Monoisotopic mass
- 809.23327769
Names & identifiers
- Preferred name
- Biotinyl-adenoside diphosphate
- IUPAC
- [3,4-dihydroxy-5-[6-[[2-oxo-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]ethyl]amino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
- English name
- biotinyl-adenoside diphosphate
- Molecular formula
- C28H45N9O13P2S
- Molecular weight
- 809.73
Names & synonyms
Biotinyl-adenoside diphosphateBiotinyl-ADP100844-62-0RefChem:119888SCHEMBL31332056DTXSID00905804Adenosine 5'-(trihydrogen diphosphate), N-(2-((6-((5-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)amino)hexyl)amino)-2-oxomethyl)-, (3aS-(3aalpha,4beta,6aalpha))-N-{2-Hydroxy-2-[(6-{[1-hydroxy-5-(2-hydroxy-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl)pentylidene]amino}hexyl)imino]ethyl}-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]pentofuranosyl}-9H-purin-6-amineAdenosine 5'-(trihydrogen diphosphate), N-[2-[[6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]hexyl]amino]-2-oxoethyl]-, [3aS-(3aα,4β,6aα)]- (9CI)[3,4-dihydroxy-5-[6-[[2-oxo-2-[6-[5-(2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]ethyl]amino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
Database identifiers
- CAS
100844-62-0- PubChem CID
- 84080
- DTXSID
DTXSID00905804
Properties
Computed structural properties
- XLogP
- -3.3
- Topological polar surface area
- 343 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 21
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,360
Physicochemical properties
- Density
- 1.86 · 1.86±0.1 g/cm3(Predicted)
- pka
- 1.39 · 1.39±0.10(Predicted)
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Related reactions
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Compound notes
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