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Levomefolic Acid-13C,d3

CAT: 0572-TRC-L375732-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L375732-1MGSize:1 mg
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CAS Number
1356019-94-7
Synonyms
N-[4-[[[(6S)-2-Amino-3,4,5,6,7,8-hexahydro-5-(methyl-13C,d3)-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-L-glutamic acid; (6S)-5-(Methyl-13C,d3)tetrahydrofolic acid; 5-(Methyl-13C,d3)-(6S)-tetrahydrofolic acid; L-Methylfolate-13C,d3; Levomefolic acid-13C,d3; Levomefolic acid (N-methyl-13C,d3); l-N5-(Methyl-13C,d3)-L-tetrahydrofolic acid
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
[2H][13C]([2H])([2H])N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNC3=C1C(=O)N=C(N)N3
Molecular Formula
13C C19 2H3 H22 N7 O6
Molecular Weight
463.47
InChI
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1/i1+1D3
Additionnal Information
IUPAC name: (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5-(trideuterio(1^{13}C)methyl)-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Levomefolic Acid-13C,d3
CAS Number1356019-94-7
PubChem CID136242415
IUPAC Name(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5-(trideuterio(113C)methyl)-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H25N7O6
Molecular Weight463.5
XLogP-0.5
Topological Polar Surface Area198
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity865
SMILES
[2H][13C]([2H])([2H])N1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1/i1+1D3
InChIKey
ZNOVTXRBGFNYRX-OWXPWHJLSA-N
Chemical Structure
2D Structure
2D structure of Levomefolic Acid-13C,d3
CAS: 1356019-94-7
CID: 136242415
Formula: C20H25N7O6
MW: 463.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight463.5
XLogP3-0.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass463.20881662
Monoisotopic Mass463.20881662
Topological Polar Surface Area198 Ų
Heavy Atom Count33
Formal Charge0
Complexity865
Isotope Atom Count4
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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