CID 15289165

166247-63-8

Structural Information

Molecular Formula
C11H13IN4O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)I)CO)O
InChI
InChI=1S/C11H13IN4O3/c12-5-2-16(8-1-6(18)7(3-17)19-8)11-9(5)10(13)14-4-15-11/h2,4,6-8,17-18H,1,3H2,(H2,13,14,15)/t6-,7+,8+/m0/s1
InChIKey
LIIIRHQRQZIIRT-XLPZGREQSA-N
Compound name
(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

101
Patents

376.00323 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.01051 164.7
[M+Na]+ 398.99245 167.9
[M-H]- 374.99595 160.8
[M+NH4]+ 394.03705 174.5
[M+K]+ 414.96639 170.4
[M+H-H2O]+ 359.00049 154.1
[M+HCOO]- 421.00143 178.1
[M+CH3COO]- 435.01708 172.0
[M+Na-2H]- 396.97790 154.9
[M]+ 376.00268 162.5
[M]- 376.00378 162.5
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