CID 3011535

Chembl3251335

Structural Information

Molecular Formula
C9H12IN3O5
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CN)O)O)I
InChI
InChI=1S/C9H12IN3O5/c10-3-2-13(9(17)12-7(3)16)8-6(15)5(14)4(1-11)18-8/h2,4-6,8,14-15H,1,11H2,(H,12,16,17)/t4-,5-,6+,8-/m1/s1
InChIKey
FMHHQKILSQAPJZ-MNCSTQPFSA-N
Compound name
1-[(2R,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.98218 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.98946 168.4
[M+Na]+ 391.97140 170.7
[M-H]- 367.97490 163.3
[M+NH4]+ 387.01600 176.2
[M+K]+ 407.94534 173.4
[M+H-H2O]+ 351.97944 157.8
[M+HCOO]- 413.98038 180.5
[M+CH3COO]- 427.99603 198.4
[M+Na-2H]- 389.95685 156.6
[M]+ 368.98163 163.6
[M]- 368.98273 163.6
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.