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Linear-benzoadenosine diphosphate

CAT: 0931-T32764-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T32764-02Size:50 mg
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CAS Number
61925-59-5
Target
Others
Related Pathways
Others
Bioactivity
Linear-benzoadenosine diphosphate is a nucleotide analog.
Smiles
O[C@H]1[C@H](N2C=3C(=CC=4C(C3)=NC=NC4N)N=C2)O[C@H](COP(OP(=O)(O)O)(=O)O)[C@H]1O
Molecular Formula
C14H17N5O10P2
Molecular Weight
477.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Linear-benzoadenosine diphosphate
CAS Number61925-59-5
PubChem CID124902
IUPAC Name[(2R,3S,4R,5R)-5-(8-aminoimidazo[4,5-g]quinazolin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Molecular FormulaC14H17N5O10P2
Molecular Weight477.26
XLogP-3.6
Topological Polar Surface Area233
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity759
SMILES
C1=C2C(=CC3=C1N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)O)O)O)N=CN=C2N
InChI
InChI=1S/C14H17N5O10P2/c15-13-6-1-8-9(2-7(6)16-4-17-13)19(5-18-8)14-12(21)11(20)10(28-14)3-27-31(25,26)29-30(22,23)24/h1-2,4-5,10-12,14,20-21H,3H2,(H,25,26)(H2,15,16,17)(H2,22,23,24)/t10-,11-,12-,14-/m1/s1
InChIKey
QMGBJUQQYZORLL-HKUMRIAESA-N
Chemical Structure
2D Structure
2D structure of Linear-benzoadenosine diphosphate
CAS: 61925-59-5
CID: 124902
Formula: C14H17N5O10P2
MW: 477.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.26
XLogP3-3.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Exact Mass477.04506575
Monoisotopic Mass477.04506575
Topological Polar Surface Area233 Ų
Heavy Atom Count31
Formal Charge0
Complexity759
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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