CID 9842606

7-(5-deoxy-beta-d-ribofuranosyl)-5-iodo-7h-pyrrolo[2,3-d]pyrimidin-4-amine

Structural Information

Molecular Formula
C11H13IN4O3
SMILES
C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C3=C(N=CN=C32)N)I)O)O
InChI
InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1
InChIKey
NTXUAWGNGBSCRS-TZQXKBMNSA-N
Compound name
(2R,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

7
Patents

376.00323 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.01051 165.1
[M+Na]+ 398.99245 169.1
[M-H]- 374.99595 161.6
[M+NH4]+ 394.03705 175.2
[M+K]+ 414.96639 171.6
[M+H-H2O]+ 359.00049 154.8
[M+HCOO]- 421.00143 178.5
[M+CH3COO]- 435.01708 172.8
[M+Na-2H]- 396.97790 154.6
[M]+ 376.00268 163.3
[M]- 376.00378 163.3
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

patents stripe