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4-Desfluoro Sitagliptin

CAT: 0572-TRC-D290360-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D290360-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1345822-87-8
Synonyms
(R)-3-Amino-4-(2,5-difluorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one-phosphate
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=C(C=CC(=C3)F)F)N.OP(=O)(O)O
Molecular Formula
C16H19F5N5O5P
Molecular Weight
487.32
InChI
InChI=1S/C16H16F5N5O.H3O4P/c17-10-1-2-12(18)9(5-10)6-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21;1-5(2,3)4/h1-2,5,11H,3-4,6-8,22H2;(H3,1,2,3,4)/t11-;/m1./s1
Additionnal Information
IUPAC name: (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Desfluoro Sitagliptin
CAS Number1345822-87-8
PubChem CID71253039
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid
Molecular FormulaC16H19F5N5O5P
Molecular Weight487.32
Topological Polar Surface Area155
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity586
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=C(C=CC(=C3)F)F)N.OP(=O)(O)O
InChI
InChI=1S/C16H16F5N5O.H3O4P/c17-10-1-2-12(18)9(5-10)6-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21;1-5(2,3)4/h1-2,5,11H,3-4,6-8,22H2;(H3,1,2,3,4)/t11-;/m1./s1
InChIKey
UOKMPNRCGWVMBY-RFVHGSKJSA-N
Chemical Structure
2D Structure
2D structure of 4-Desfluoro Sitagliptin
CAS: 1345822-87-8
CID: 71253039
Formula: C16H19F5N5O5P
MW: 487.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight487.32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Exact Mass487.10439653
Monoisotopic Mass487.10439653
Topological Polar Surface Area155 Ų
Heavy Atom Count32
Formal Charge0
Complexity586
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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