CID 512683

2-trimethylsilylethyl 4-[[(2s,3s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]-2-(tert-butoxycarbonylamino)butanoate

Structural Information

Molecular Formula
C25H41N5O7SSi
SMILES
CC(C)(C)OC(=O)NC(CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)O)O)C(=O)OCC[Si](C)(C)C
InChI
InChI=1S/C25H41N5O7SSi/c1-25(2,3)37-24(34)29-16(23(33)35-10-12-39(4,5)6)8-11-38-13-17-18(31)19(32)22(36-17)30-9-7-15-20(26)27-14-28-21(15)30/h7,9,14,16-19,22,31-32H,8,10-13H2,1-6H3,(H,29,34)(H2,26,27,28)/t16?,17-,18-,19-,22-/m1/s1
InChIKey
YHMVTXISJFEDMO-BYOFLZLCSA-N
Compound name
2-trimethylsilylethyl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

583.2496 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.25688 238.2
[M+Na]+ 606.23882 239.4
[M-H]- 582.24232 239.7
[M+NH4]+ 601.28342 240.2
[M+K]+ 622.21276 238.9
[M+H-H2O]+ 566.24686 231.8
[M+HCOO]- 628.24780 242.8
[M+CH3COO]- 642.26345 253.0
[M+Na-2H]- 604.22427 234.6
[M]+ 583.24905 246.1
[M]- 583.25015 246.1
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.