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Rolofylline

CAT: 0931-T16782-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T16782-05Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
136199-02-5
Target
Adenosine Receptor
Related Pathways
Neuroscience, GPCR/G Protein
Purity
0.9953
Bioactivity
Rolofylline (KW-3902) is a selective adenosine A1 receptor antagonist utilized in research on acute congestive heart failure, renal dysfunction, and neurodegenerative disorders.
Smiles
CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3
Molecular Formula
C20H28N4O2
Molecular Weight
356.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Rolofylline

Rolofylline is under clinical development by pharmaceutical company NovaCardia for the treatment of congestive heart failure.

CAS Number136199-02-5
PubChem CID11948288
IUPAC Name1,3-dipropyl-8-[(1R,5S)-3-tricyclo[3.3.1.03,7]nonanyl]-7H-purine-2,6-dione
Molecular FormulaC20H28N4O2
Molecular Weight356.5
XLogP4.9
Topological Polar Surface Area69.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity609
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34C[C@@H]5C[C@H](C3)CC4C5
InChI
InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)/t12-,13+,14?,20?
InChIKey
PJBFVWGQFLYWCB-QUYAXPHCSA-N
Chemical Structure
2D Structure
2D structure of Rolofylline
CAS: 136199-02-5
CID: 11948288
Formula: C20H28N4O2
MW: 356.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.5
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass356.22122615
Monoisotopic Mass356.22122615
Topological Polar Surface Area69.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3601492Rolofylline
A21649-50Rolofylline 50mg
A21649-10Rolofylline 10mg
A21649-100Rolofylline 100mg
A21649-25Rolofylline 25mg
A21649-1Rolofylline 1mg
HY-10965R-01Rolofylline (Standard)
A21649-5Rolofylline 5mg
A21649-10mM-DRolofylline 10mM * 1mL in DMSO
LGA16765-01Rolofylline metabolite M1-cis

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