CID 512689

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

Structural Information

Molecular Formula
C20H29N5O6S
SMILES
CC(C)OC(=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
InChI
InChI=1S/C20H29N5O6S/c1-10(2)30-20(29)13(24-11(3)26)5-7-32-8-14-15(27)16(28)19(31-14)25-6-4-12-17(21)22-9-23-18(12)25/h4,6,9-10,13-16,19,27-28H,5,7-8H2,1-3H3,(H,24,26)(H2,21,22,23)/t13?,14-,15-,16-,19-/m1/s1
InChIKey
AHSFSDSSBTZVQF-TVKLTONJSA-N
Compound name
propan-2-yl 2-acetamido-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.18387 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.19115 208.9
[M+Na]+ 490.17309 212.7
[M-H]- 466.17659 211.1
[M+NH4]+ 485.21769 214.8
[M+K]+ 506.14703 211.2
[M+H-H2O]+ 450.18113 201.9
[M+HCOO]- 512.18207 217.4
[M+CH3COO]- 526.19772 234.9
[M+Na-2H]- 488.15854 202.8
[M]+ 467.18332 214.3
[M]- 467.18442 214.3
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.