CID 17754151

5-iodo-5,6-dihydro-6-azatubercidin

Structural Information

Molecular Formula
C10H14IN5O4
SMILES
C1=NC(=C2[C@H](NN(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)I)N
InChI
InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1
InChIKey
IPMOTTQXPAXTMS-CKVFBBIQSA-N
Compound name
(2R,3R,4S,5R)-2-[(3R)-4-amino-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

395.00906 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.01634 171.0
[M+Na]+ 417.99828 172.4
[M-H]- 394.00178 163.4
[M+NH4]+ 413.04288 177.4
[M+K]+ 433.97222 174.5
[M+H-H2O]+ 378.00632 160.4
[M+HCOO]- 440.00726 178.0
[M+CH3COO]- 454.02291 175.8
[M+Na-2H]- 415.98373 158.4
[M]+ 395.00851 164.7
[M]- 395.00961 164.7
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