CID 134817109

Chembl4243308

Structural Information

Molecular Formula
C11H13IN5O4P
SMILES
C1[C@H](C=C([C@H]1OCP(=O)(O)O)I)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C11H13IN5O4P/c12-7-1-6(2-8(7)21-5-22(18,19)20)17-4-16-9-10(13)14-3-15-11(9)17/h1,3-4,6,8H,2,5H2,(H2,13,14,15)(H2,18,19,20)/t6-,8-/m0/s1
InChIKey
WOHWVNZTKSUSHD-XPUUQOCRSA-N
Compound name
[(1S,4R)-4-(6-aminopurin-9-yl)-2-iodocyclopent-2-en-1-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.97498 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.98226 177.9
[M+Na]+ 459.96420 179.4
[M-H]- 435.96770 171.2
[M+NH4]+ 455.00880 185.0
[M+K]+ 475.93814 182.3
[M+H-H2O]+ 419.97224 164.2
[M+HCOO]- 481.97318 195.2
[M+CH3COO]- 495.98883 211.4
[M+Na-2H]- 457.94965 166.9
[M]+ 436.97443 176.6
[M]- 436.97553 176.6
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.