CID 3010388

Chembl328824

Structural Information

Molecular Formula
C11H11ClIN3O4
SMILES
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CN=C2Cl)I
InChI
InChI=1S/C11H11ClIN3O4/c12-9-6-4(13)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2/t5-,7-,8-,11-/m1/s1
InChIKey
GLPYFEIMSDFUHC-IOSLPCCCSA-N
Compound name
(2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

20
Patents

410.94827 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.95555 166.9
[M+Na]+ 433.93749 171.7
[M-H]- 409.94099 162.3
[M+NH4]+ 428.98209 176.2
[M+K]+ 449.91143 173.1
[M+H-H2O]+ 393.94553 157.3
[M+HCOO]- 455.94647 174.2
[M+CH3COO]- 469.96212 174.2
[M+Na-2H]- 431.92294 156.3
[M]+ 410.94772 167.9
[M]- 410.94882 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.