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CI-947

CAT: 1410-M16865-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M16865-01Size:2 mg
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Description
An orally active adenosine receptor agonist that can induce acute cardiovascular toxicity and coronary vascular injury in vivo.
CAS Number
96392-15-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
383.4012
Molecular Formula
C19H21N5O4
Notes
Research use only, not for human use.
Receptor
Adenosine Receptor

Chemical Information

PD 117519
CAS Number96392-15-3
PubChem CID13424663
IUPAC Name(2R,3R,4S,5R)-2-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular FormulaC19H21N5O4
Molecular Weight383.4
XLogP1.5
Topological Polar Surface Area126
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity556
SMILES
C1CC2=CC=CC=C2[C@@H]1NC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI
InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19-/m1/s1
InChIKey
FSKMJUWPFLDDRS-BYMDKACISA-N
Chemical Structure
2D Structure
2D structure of PD 117519
CAS: 96392-15-3
CID: 13424663
Formula: C19H21N5O4
MW: 383.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.4
XLogP31.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass383.15935417
Monoisotopic Mass383.15935417
Topological Polar Surface Area126 Ų
Heavy Atom Count28
Formal Charge0
Complexity556
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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