CID 481526

Chembl2368080

Structural Information

Molecular Formula
C11H12IN3O4
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=C(C(=NC2=O)N)I)O)CO
InChI
InChI=1S/C11H12IN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8+,11+/m0/s1
InChIKey
UBGAEGHOQMUOPI-VAOFZXAKSA-N
Compound name
4-amino-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.98724 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.99452 166.6
[M+Na]+ 399.97646 171.2
[M-H]- 375.97996 160.8
[M+NH4]+ 395.02106 175.0
[M+K]+ 415.95040 172.2
[M+H-H2O]+ 359.98450 150.8
[M+HCOO]- 421.98544 174.6
[M+CH3COO]- 436.00109 207.1
[M+Na-2H]- 397.96191 156.8
[M]+ 376.98669 157.9
[M]- 376.98779 157.9
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.