CID 512716

4-[5-(4-amino-5,6-dihydro-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-tetrahydro-furan-2-ylmethylsulfanyl]-2-(2,2,2-trifluoro-acetylamino)-butyric acid methyl ester

Structural Information

Molecular Formula
C18H24F3N5O5S
SMILES
COC(=O)C(CCSC[C@@H]1C[C@H]([C@@H](O1)N2CCC3=C(N=CN=C32)N)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C18H24F3N5O5S/c1-30-16(28)11(25-17(29)18(19,20)21)3-5-32-7-9-6-12(27)15(31-9)26-4-2-10-13(22)23-8-24-14(10)26/h8-9,11-12,15,27H,2-7H2,1H3,(H,25,29)(H2,22,23,24)/t9-,11?,12+,15+/m0/s1
InChIKey
YMWWAWMOUQSPCE-HBQDTLBPSA-N
Compound name
methyl 4-[[(2S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.14502 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.15230 204.9
[M+Na]+ 502.13424 208.6
[M-H]- 478.13774 203.6
[M+NH4]+ 497.17884 210.8
[M+K]+ 518.10818 206.5
[M+H-H2O]+ 462.14228 195.8
[M+HCOO]- 524.14322 209.2
[M+CH3COO]- 538.15887 234.7
[M+Na-2H]- 500.11969 199.8
[M]+ 479.14447 204.0
[M]- 479.14557 204.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.