CID 5272749

Smic

Structural Information

Molecular Formula
C10H14IN3O4
SMILES
C[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)CO)O
InChI
InChI=1S/C10H14IN3O4/c1-4-7(16)6(3-15)18-9(4)14-2-5(11)8(12)13-10(14)17/h2,4,6-7,9,15-16H,3H2,1H3,(H2,12,13,17)/t4-,6+,7-,9+/m0/s1
InChIKey
OUXCBPLFCPMLQZ-WOPPDYDQSA-N
Compound name
4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1635
Patents

367.0029 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.01018 169.0
[M+Na]+ 389.99212 171.3
[M-H]- 365.99562 164.9
[M+NH4]+ 385.03672 177.7
[M+K]+ 405.96606 174.5
[M+H-H2O]+ 350.00016 158.2
[M+HCOO]- 412.00110 182.0
[M+CH3COO]- 426.01675 201.6
[M+Na-2H]- 387.97757 157.1
[M]+ 367.00235 165.6
[M]- 367.00345 165.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe