CID 3011534

Chembl3251334

Structural Information

Molecular Formula
C9H10IN5O5
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CN=[N+]=[N-])O)O)I
InChI
InChI=1S/C9H10IN5O5/c10-3-2-15(9(19)13-7(3)18)8-6(17)5(16)4(20-8)1-12-14-11/h2,4-6,8,16-17H,1H2,(H,13,18,19)/t4-,5-,6+,8-/m1/s1
InChIKey
HQMIMMWBQHWYBR-MNCSTQPFSA-N
Compound name
1-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.97266 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.97994 175.7
[M+Na]+ 417.96188 176.9
[M-H]- 393.96538 173.6
[M+NH4]+ 413.00648 182.8
[M+K]+ 433.93582 175.3
[M+H-H2O]+ 377.96992 168.2
[M+HCOO]- 439.97086 193.7
[M+CH3COO]- 453.98651 202.4
[M+Na-2H]- 415.94733 169.5
[M]+ 394.97211 169.9
[M]- 394.97321 169.9
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.