Sitagliptin phosphate monohydrate

C₁₆H₂₀F₆N₅O₆PCAS 654671-77-9523.33 g/mol

Open in Covalent MOL file

Alkyl halide Amide Aryl halide Phosphate Primary 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 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 4
Stereocentres: Rin SMILES atom order

Hazards

Warning

H319 Causes serious eye irritation100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure11.1% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264+P265, P280, P305+P351+P338, P319, P337+P317, P501

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sitagliptin phosphate654671-78-0Anhydrous Sitagliptin486460-32-6Free base

Similar compounds

1-(3-(Trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione764667-65-458 % similar Sitagliptin enamine767340-03-454 % similar Sitagliptin deamino impurity 11253056-18-652 % similar Sitagliptin triazecine analog2088771-61-138 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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