CID 512699

4-[[(2s,3s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

Structural Information

Molecular Formula
C17H20F3N5O6S
SMILES
C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCC(C(=O)O)NC(=O)C(F)(F)F)O)O
InChI
InChI=1S/C17H20F3N5O6S/c18-17(19,20)16(30)24-8(15(28)29)2-4-32-5-9-10(26)11(27)14(31-9)25-3-1-7-12(21)22-6-23-13(7)25/h1,3,6,8-11,14,26-27H,2,4-5H2,(H,24,30)(H,28,29)(H2,21,22,23)/t8?,9-,10-,11-,14-/m1/s1
InChIKey
IMVKDOCAHHHTMA-LIUBQLNZSA-N
Compound name
4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.10864 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.11592 201.1
[M+Na]+ 502.09786 206.3
[M-H]- 478.10136 198.6
[M+NH4]+ 497.14246 205.8
[M+K]+ 518.07180 203.5
[M+H-H2O]+ 462.10590 192.7
[M+HCOO]- 524.10684 205.6
[M+CH3COO]- 538.12249 231.7
[M+Na-2H]- 500.08331 197.3
[M]+ 479.10809 200.9
[M]- 479.10919 200.9
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.