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Retagliptin Phosphate 50mg

CAT: 0628-A19777-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A19777-50Size:50 mg
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CAS Number
1256756-88-3

Chemical Information

Retagliptin phosphate
CAS Number1256756-88-3
PubChem CID49820554
IUPAC Namemethyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;phosphoric acid
Molecular FormulaC19H21F6N4O7P
Molecular Weight562.4
Topological Polar Surface Area168
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity748
SMILES
COC(=O)C1=C2CN(CCN2C(=N1)C(F)(F)F)C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N.OP(=O)(O)O
InChI
InChI=1S/C19H18F6N4O3.H3O4P/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20;1-5(2,3)4/h5,7,10H,2-4,6,8,26H2,1H3;(H3,1,2,3,4)/t10-;/m1./s1
InChIKey
SFNHOWDAQMIJPX-HNCPQSOCSA-N
Chemical Structure
2D Structure
2D structure of Retagliptin phosphate
CAS: 1256756-88-3
CID: 49820554
Formula: C19H21F6N4O7P
MW: 562.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Exact Mass562.10520499
Monoisotopic Mass562.10520499
Topological Polar Surface Area168 Ų
Heavy Atom Count37
Formal Charge0
Complexity748
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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