CID 512698

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

Structural Information

Molecular Formula
C20H29N5O7S
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)O
InChI
InChI=1S/C20H29N5O7S/c1-20(2,3)32-19(30)24-11(18(28)29)5-7-33-8-12-13(26)14(27)17(31-12)25-6-4-10-15(21)22-9-23-16(10)25/h4,6,9,11-14,17,26-27H,5,7-8H2,1-3H3,(H,24,30)(H,28,29)(H2,21,22,23)/t11?,12-,13-,14-,17-/m1/s1
InChIKey
BCTYWWUBAKGXGS-OJUGKFCDSA-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-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.17877 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.18605 211.2
[M+Na]+ 506.16799 214.6
[M-H]- 482.17149 212.3
[M+NH4]+ 501.21259 215.9
[M+K]+ 522.14193 213.5
[M+H-H2O]+ 466.17603 205.0
[M+HCOO]- 528.17697 217.9
[M+CH3COO]- 542.19262 234.3
[M+Na-2H]- 504.15344 207.9
[M]+ 483.17822 216.1
[M]- 483.17932 216.1
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.