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Trimethoprim-13C3

CAT: 0572-TRC-T795616-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T795616-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189970-95-3
Synonyms
Trimethoprim (pyrimidine-4,5,6-13C3)
Hazard Statement
No Data Available
Smiles
COc1cc(C[13c]2[13cH]nc(N)n[13c]2N)cc(OC)c1OC
Molecular Formula
13C3 C11 H18 N4 O3
Molecular Weight
293.3
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)/i7+1,9+1,13+1
Additionnal Information
IUPAC name: 5-[(3,4,5-trimethoxyphenyl)methyl](4,5,6-^{13}C_{3})pyrimidine-2,4-diamine
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Trimethoprim-13C3
CAS Number1189970-95-3
PubChem CID46783190
IUPAC Name5-[[3,4,5-tri((113C)methoxy)phenyl]methyl]pyrimidine-2,4-diamine
Molecular FormulaC14H18N4O3
Molecular Weight293.30
XLogP0.9
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity307
SMILES
[13CH3]OC1=CC(=CC(=C1O[13CH3])O[13CH3])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)/i1+1,2+1,3+1
InChIKey
IEDVJHCEMCRBQM-VMIGTVKRSA-N
Chemical Structure
2D Structure
2D structure of Trimethoprim-13C3
CAS: 1189970-95-3
CID: 46783190
Formula: C14H18N4O3
MW: 293.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight293.30
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass293.14795495
Monoisotopic Mass293.14795495
Topological Polar Surface Area106 Ų
Heavy Atom Count21
Formal Charge0
Complexity307
Isotope Atom Count3
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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