chempirical

Sitagliptin phosphate monohydrate

C16H20F6N5O6PCAS 654671-77-9523.33 g/mol

Open in Covalent MOL file
H2NONNNNFFFFFFH2OOPHOHOOH
Alkyl halideAmideAryl halidePhosphatePrimary amine

Properties

Molecular formula
C16H20F6N5O6P
Molar mass
523.33 g/mol
Exact mass
523.1055 Da
logP
0.26Crippen estimate
Polar surface area
186.3 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
654671-77-9
SMILES
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O
InChIKey
GQPYTJVDPQTBQC-KLQYNRQASA-N
InChI
InChI=1S/C16H15F6N5O.H3O4P.H2O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4;/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4);1H2/t9-;;/m1../s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 1-Butanone, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, (3R)-, phosphate, hydrate (1:1:1)
  • 1,2,4-Triazolo[4,3-a]pyrazine, 7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, phosphate (1:1), monohydrate
  • (2R)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine dihydrogen phosphate monohydrate

Work with Sitagliptin phosphate monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sitagliptin phosphate654671-78-095 % similar Sitagliptin486460-32-683 % similar 1-[5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-A]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1,3-butanedione764667-65-458 % similar (2Z)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-A]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-2-buten-1-one767340-03-454 % similar Sitagliptin deamino impurity 11253056-18-652 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook