CID 512684

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

Structural Information

Molecular Formula
C19H24F3N5O6S
SMILES
CCOC(=O)C(CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)O)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C19H24F3N5O6S/c1-2-32-17(30)10(26-18(31)19(20,21)22)4-6-34-7-11-12(28)13(29)16(33-11)27-5-3-9-14(23)24-8-25-15(9)27/h3,5,8,10-13,16,28-29H,2,4,6-7H2,1H3,(H,26,31)(H2,23,24,25)/t10?,11-,12-,13-,16-/m1/s1
InChIKey
UTBGWZQCLYVOND-WJCKVMGOSA-N
Compound name
ethyl 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]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.13995 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.14723 210.4
[M+Na]+ 530.12917 215.3
[M-H]- 506.13267 208.9
[M+NH4]+ 525.17377 214.8
[M+K]+ 546.10311 212.8
[M+H-H2O]+ 490.13721 201.5
[M+HCOO]- 552.13815 215.8
[M+CH3COO]- 566.15380 238.5
[M+Na-2H]- 528.11462 206.0
[M]+ 507.13940 212.5
[M]- 507.14050 212.5
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.