CID 3011926

(2r,3r,4s,5r)-2-(6-aminopurin-9-yl)-5-(4-iodobut-1-en-3-ynyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C13H12IN5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C=CC#CI)O)O)N
InChI
InChI=1S/C13H12IN5O3/c14-4-2-1-3-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h1,3,5-7,9-10,13,20-21H,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
InChIKey
NCGIXNAAMOLAIH-QYVSTXNMSA-N
Compound name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(4-iodobut-1-en-3-ynyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.9985 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.00578 170.6
[M+Na]+ 435.98772 175.3
[M-H]- 411.99122 162.7
[M+NH4]+ 431.03232 175.9
[M+K]+ 451.96166 174.4
[M+H-H2O]+ 395.99576 152.7
[M+HCOO]- 457.99670 177.1
[M+CH3COO]- 472.01235 174.8
[M+Na-2H]- 433.97317 159.7
[M]+ 412.99795 162.4
[M]- 412.99905 162.4
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.