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Dabigatran-13C6

CAT: 0572-TRC-D100091-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D100091-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1210608-88-0
Synonyms
N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanine-13C6; BIBR 953-13C6; BIBR 953ZW-13C6
Hazard Statement
Harmful if swallowed
Smiles
O=C(N(C1=CC=CC=N1)CCC(O)=O)C2=CC=C3N(C(CN[13C]4=[13CH][13CH]=[13C](C(N)=N)[13CH]=[13CH]4)=NC3=C2)C
Molecular Formula
C1913C6H25N7O3
Molecular Weight
477.47
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Dabigatran-13C6
CAS Number1210608-88-0
PubChem CID49849310
IUPAC Name3-[[2-[[(4-carbamimidoyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Molecular FormulaC25H25N7O3
Molecular Weight477.5
XLogP1.7
Topological Polar Surface Area150
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity757
SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CN[13C]4=[13CH][13CH]=[13C]([13CH]=[13CH]4)C(=N)N
InChI
InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)/i5+1,6+1,8+1,9+1,16+1,18+1
InChIKey
YBSJFWOBGCMAKL-WLDHFFRPSA-N
Chemical Structure
2D Structure
2D structure of Dabigatran-13C6
CAS: 1210608-88-0
CID: 49849310
Formula: C25H25N7O3
MW: 477.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.5
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass477.22201670
Monoisotopic Mass477.22201670
Topological Polar Surface Area150 Ų
Heavy Atom Count35
Formal Charge0
Complexity757
Isotope Atom Count6
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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