CID 137213712

Chembl4302294

Structural Information

Molecular Formula
C11H13IN5O5P
SMILES
C1[C@H](C=C([C@H]1OCP(=O)(O)O)I)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C11H13IN5O5P/c12-6-1-5(2-7(6)22-4-23(19,20)21)17-3-14-8-9(17)15-11(13)16-10(8)18/h1,3,5,7H,2,4H2,(H2,19,20,21)(H3,13,15,16,18)/t5-,7-/m0/s1
InChIKey
ACLITRDUITYPHJ-FSPLSTOPSA-N
Compound name
[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-iodocyclopent-2-en-1-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

452.9699 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.97718 181.8
[M+Na]+ 475.95912 183.6
[M-H]- 451.96262 174.4
[M+NH4]+ 471.00372 187.8
[M+K]+ 491.93306 186.0
[M+H-H2O]+ 435.96716 168.6
[M+HCOO]- 497.96810 197.9
[M+CH3COO]- 511.98375 212.3
[M+Na-2H]- 473.94457 170.1
[M]+ 452.96935 179.8
[M]- 452.97045 179.8
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