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AR-C118925XX

CAT: 0607-BA5684-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5684-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
216657-60-2
Form
A solid
Molecular Formula
C28H23N7O3S
Molecular Weight
537.59
Shipping Conditions
Blue ice
Storage Conditions
-20°C, protect from light.

Chemical Information

AR-C118925XX

a competitive P2Y2 receptor antagonist

CAS Number216657-60-2
PubChem CID54210200
IUPAC Name5-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]-N-(2H-tetrazol-5-yl)furan-2-carboxamide
Molecular FormulaC28H23N7O3S
Molecular Weight537.6
XLogP4.1
Topological Polar Surface Area161
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity1010
SMILES
CC1=CC2=C(C=C1)C(C3=C(C=C2)C=C(C=C3)C)C4=CN(C(=O)NC4=S)CC5=CC=C(O5)C(=O)NC6=NNN=N6
InChI
InChI=1S/C28H23N7O3S/c1-15-3-8-20-17(11-15)5-6-18-12-16(2)4-9-21(18)24(20)22-14-35(28(37)30-26(22)39)13-19-7-10-23(38-19)25(36)29-27-31-33-34-32-27/h3-12,14,24H,13H2,1-2H3,(H,30,37,39)(H2,29,31,32,33,34,36)
InChIKey
PVKNPGQAFNALOI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AR-C118925XX
CAS: 216657-60-2
CID: 54210200
Formula: C28H23N7O3S
MW: 537.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight537.6
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass537.15830879
Monoisotopic Mass537.15830879
Topological Polar Surface Area161 Ų
Heavy Atom Count39
Formal Charge0
Complexity1010
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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