CID 135405252

172163-62-1

Structural Information

Molecular Formula
C11H13IN4O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C3=C2N=C(NC3=O)N)I)CO)O
InChI
InChI=1S/C11H13IN4O4/c12-4-2-16(7-1-5(18)6(3-17)20-7)9-8(4)10(19)15-11(13)14-9/h2,5-7,17-18H,1,3H2,(H3,13,14,15,19)/t5-,6+,7+/m0/s1
InChIKey
TVQBNMOSBBMRCZ-RRKCRQDMSA-N
Compound name
2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

391.99814 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.00542 169.2
[M+Na]+ 414.98736 172.7
[M-H]- 390.99086 164.5
[M+NH4]+ 410.03196 177.9
[M+K]+ 430.96130 174.6
[M+H-H2O]+ 374.99540 159.0
[M+HCOO]- 436.99634 181.4
[M+CH3COO]- 451.01199 175.9
[M+Na-2H]- 412.97281 158.3
[M]+ 391.99759 166.3
[M]- 391.99869 166.3
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

patents stripe