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AS 35

CAT: 0926-IEA42772-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-IEA42772-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
108427-72-1
MDL Number
MFCD00892239
Smiles
CCCC1=C (C=CC (=C1O) C (=O) C) OCC2=CC=CN3C2=NC=C (C3=O) C4=NNN=N4
Molecular Formula
C21H20N6O4
Molecular Weight
420.4 g/mol
Controlled
No

Chemical Information

AS 35

a leukotriene receptor antagonist

CAS Number108427-72-1
PubChem CID130135
IUPAC Name9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
Molecular FormulaC21H20N6O4
Molecular Weight420.4
XLogP2
Topological Polar Surface Area134
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity851
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=CN3C2=NC=C(C3=O)C4=NNN=N4
InChI
InChI=1S/C21H20N6O4/c1-3-5-15-17(8-7-14(12(2)28)18(15)29)31-11-13-6-4-9-27-20(13)22-10-16(21(27)30)19-23-25-26-24-19/h4,6-10,29H,3,5,11H2,1-2H3,(H,23,24,25,26)
InChIKey
RVRGDCZGEKSIRW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AS 35
CAS: 108427-72-1
CID: 130135
Formula: C21H20N6O4
MW: 420.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.4
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass420.15460314
Monoisotopic Mass420.15460314
Topological Polar Surface Area134 Ų
Heavy Atom Count31
Formal Charge0
Complexity851
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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