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PSB 1115

CAT: 0607-B6922-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B6922-10Size:10 mg
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Description
human A2B adenosine receptor antagonist
CAS Number
152529-79-8
Product Name Alternative
4-(2,6-dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzenesulfonic acid
Field of Research
GPCR G protein Adenosine Receptor
Purity
0.98
Form
Light brown solid
Solubility
≥1.79 mg/mL in DMSO with gentle warming and ultrasonic; insoluble in EtOH; insoluble in H2O
Smiles
O=C(C(NC(C(C=C1)=CC=C1S(O)(=O)=O)=N2)=C2NC3=O)N3CCC
Molecular Formula
C14H14N4O5S
Molecular Weight
350.35
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Psb1115

4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid is an oxopurine.

CAS Number152529-79-8
PubChem CID5311479
IUPAC Name4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid
Molecular FormulaC14H14N4O5S
Molecular Weight350.35
XLogP0.7
Topological Polar Surface Area141
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity611
SMILES
CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)
InChIKey
UYDRRQPGDSIMNU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Psb1115
CAS: 152529-79-8
CID: 5311479
Formula: C14H14N4O5S
MW: 350.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.35
XLogP30.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass350.06849073
Monoisotopic Mass350.06849073
Topological Polar Surface Area141 Ų
Heavy Atom Count24
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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