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Trimethoprim-d9 (Major)

CAT: 0572-TRC-T795617-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T795617-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189460-62-5
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])Oc1cc(Cc2cnc(N)nc2N)cc(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H]
Molecular Formula
C14 2H9 H9 N4 O3
Molecular Weight
299.37
InChI
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/i1D3,2D3,3D3
Additionnal Information
IUPAC name: 5-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5-[[3,4,5-Tris(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CAS Number1189460-62-5
PubChem CID45040631
IUPAC Name5-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine
Molecular FormulaC14H18N4O3
Molecular Weight299.37
XLogP0.9
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity307
SMILES
[2H]C([2H])([2H])OC1=CC(=CC(=C1OC([2H])([2H])[2H])OC([2H])([2H])[2H])CC2=CN=C(N=C2N)N
InChI
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/i1D3,2D3,3D3
InChIKey
IEDVJHCEMCRBQM-GQALSZNTSA-N
Chemical Structure
2D Structure
2D structure of 5-[[3,4,5-Tris(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CAS: 1189460-62-5
CID: 45040631
Formula: C14H18N4O3
MW: 299.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight299.37
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass299.19438116
Monoisotopic Mass299.19438116
Topological Polar Surface Area106 Ų
Heavy Atom Count21
Formal Charge0
Complexity307
Isotope Atom Count9
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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