CID 512700

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

Structural Information

Molecular Formula
C17H23N5O6S
SMILES
CC(=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/C17H23N5O6S/c1-8(23)21-10(17(26)27)3-5-29-6-11-12(24)13(25)16(28-11)22-4-2-9-14(18)19-7-20-15(9)22/h2,4,7,10-13,16,24-25H,3,5-6H2,1H3,(H,21,23)(H,26,27)(H2,18,19,20)/t10?,11-,12-,13-,16-/m1/s1
InChIKey
RMJHGHIGJKAQAT-WJCKVMGOSA-N
Compound name
2-acetamido-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.1369 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14418 195.3
[M+Na]+ 448.12612 200.4
[M-H]- 424.12962 196.6
[M+NH4]+ 443.17072 202.3
[M+K]+ 464.10006 198.0
[M+H-H2O]+ 408.13416 188.7
[M+HCOO]- 470.13510 204.4
[M+CH3COO]- 484.15075 224.1
[M+Na-2H]- 446.11157 191.2
[M]+ 425.13635 198.7
[M]- 425.13745 198.7
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.