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PSB 36

CAT: 0607-B6926-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B6926-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A1 adenosine receptor antagonist
CAS Number
524944-72-7
Product Name Alternative
1-butyl-3-(3-hydroxypropyl)-8-((2R,3as,5S,6ar)-octahydro-2,5-methanopentalen-3a-yl)-1H-purine-2,6(3H,7H)-dione
Field of Research
GPCR G protein Adenosine Receptor
Purity
0.98
Form
Pale yellow solid
Solubility
<38.65mg/ml in ethanol; <38.65mg/ml in DMSO
Smiles
O=C1N(CCCC)C(N(CCCO)C2=C1NC([C@@]3(C[C@H]4C5)[C@@H]5C[C@H](C4)C3)=N2)=O
Molecular Formula
C21H30N4O3
Molecular Weight
386.49
Shipping Conditions
Blue ice
Storage Conditions
Store at 4°C.

Chemical Information

Psb 36

LSM-1748 is an oxopurine.

CAS Number524944-72-7
PubChem CID11689583
IUPAC Name1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
Molecular FormulaC21H30N4O3
Molecular Weight386.5
XLogP4
Topological Polar Surface Area89.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity642
SMILES
CCCCN1C(=O)C2=C(N=C(N2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO
InChI
InChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)
InChIKey
CIBIXJYFYPFMTN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Psb 36
CAS: 524944-72-7
CID: 11689583
Formula: C21H30N4O3
MW: 386.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.5
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass386.23179083
Monoisotopic Mass386.23179083
Topological Polar Surface Area89.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity642
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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