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AC-155

CAT: 0013-GTR19195961-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195961-01Size:25 mg
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Description
AC-155
CAS Number
80296-68-0
Smiles
C (CN) N1C2=C (N (C) C (=O) N (C) C2=O) N=C1CC3=CC=CC=C3
Molecular Formula
C16H19N5O2
Molecular Weight
313.35
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

AC 155

bamifylline metabolite in human plasma; structure given in first source

CAS Number80296-68-0
PubChem CID133437
IUPAC Name7-(2-aminoethyl)-8-benzyl-1,3-dimethylpurine-2,6-dione
Molecular FormulaC16H19N5O2
Molecular Weight313.35
XLogP0.5
Topological Polar Surface Area84.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity465
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CC3=CC=CC=C3)CCN
InChI
InChI=1S/C16H19N5O2/c1-19-14-13(15(22)20(2)16(19)23)21(9-8-17)12(18-14)10-11-6-4-3-5-7-11/h3-7H,8-10,17H2,1-2H3
InChIKey
RBFZLGAFXRJECP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AC 155
CAS: 80296-68-0
CID: 133437
Formula: C16H19N5O2
MW: 313.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight313.35
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass313.15387487
Monoisotopic Mass313.15387487
Topological Polar Surface Area84.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity465
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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