Linear-benzoadenosine diphosphate
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Basic information
- CAS
61925-59-5- Standard SMILES
Nc1ncnc2cc3c(cc12)ncn3[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O- InChIKey
QMGBJUQQYZORLL-HKUMRIAESA-N- Molecular formula
- C14H17N5O10P2
- Average molar mass
- 477.26 g/mol
- Monoisotopic mass
- 477.04506575
Names & identifiers
- Preferred name
- Linear-benzoadenosine diphosphate
- IUPAC
- [(2R,3S,4R,5R)-5-(8-aminoimidazo[4,5-g]quinazolin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
- English name
- linear-benzoadenosine diphosphate
- Molecular formula
- C14H17N5O10P2
- Molecular weight
- 477.26
Names & synonyms
61925-59-5Lin-benzo-ADPRefChem:153523[(2R,3S,4R,5R)-5-(8-aminoimidazo[4,5-g]quinazolin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate((2R,3S,4R,5R)-5-(8-Amino-3H-imidazo[4,5-g]quinazolin-3-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphateorb1696457SCHEMBL29810836DTXSID70977472AKOS030531514T32764((2R,3S,4R,5R)-5-(8-Amino-3H-imidazo[4,5-g]quinazolin-3-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyltrihydrogendiphosphate3-{5-O-[Hydroxy(phosphonooxy)phosphoryl]-beta-D-ribofuranosyl}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-imine
Show more names
linear-benzoadenosine diphosphateLINEAR-BENZOADENOSINE DIPHOSPHONATELinear benzoadenosine diphosphate,Linearbenzoadenosine diphosphate3H-Imidazo[4,5-g]quinazolin-8-amine, 3-[5-O-[hydroxy(phosphonooxy)phosphinyl]-β-D-ribofuranosyl]-
3-{5-O-[Hydroxy(phosphonooxy)phosphoryl]pentofuranosyl}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-imine3H-Imidazo(4,5-g)quinazolin-8-amine, 3-(5-O-(hydroxy(phosphonooxy)phosphinyl)-beta-D-ribofuranosyl)-
Database identifiers
- CAS
61925-59-5- PubChem CID
- 124902
- DTXSID
DTXSID70977472
Properties
Computed structural propertiesFilling in
- XLogP
- -3.6
- Topological polar surface area
- 233 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 759
Physicochemical properties
- Boiling point
- 924.8 · 924.8±75.0 °C(Predicted)
- Density
- 2.3 · 2.30±0.1 g/cm3(Predicted)
- pka
- 1.39 · 1.39±0.10(Predicted)
Chemistry & industry
Applications
DescriptionLinear-benzoadenosine diphosphate is a nucleotide analog.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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