CID 107502

4099-81-4

Structural Information

Molecular Formula
C10H12IN5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CI)O)O)N
InChI
InChI=1S/C10H12IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
InChIKey
FUWWLIOFNXNKQR-KQYNXXCUSA-N
Compound name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(iodomethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

70
Patents

376.9985 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.00578 163.2
[M+Na]+ 399.98772 166.8
[M-H]- 375.99122 158.3
[M+NH4]+ 395.03232 171.7
[M+K]+ 415.96166 169.3
[M+H-H2O]+ 359.99576 152.0
[M+HCOO]- 421.99670 175.7
[M+CH3COO]- 436.01235 170.2
[M+Na-2H]- 397.97317 153.8
[M]+ 376.99795 161.1
[M]- 376.99905 161.1
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