CID 472372

Chembl607965

Structural Information

Molecular Formula
C10H14IN3O4
SMILES
C1[C@H]([C@@H]([C@H](O1)CO)CO)N2C=C(C(=NC2=O)N)I
InChI
InChI=1S/C10H14IN3O4/c11-6-1-14(10(17)13-9(6)12)7-4-18-8(3-16)5(7)2-15/h1,5,7-8,15-16H,2-4H2,(H2,12,13,17)/t5-,7+,8+/m0/s1
InChIKey
YRDKJMMGGCCMNM-UIISKDMLSA-N
Compound name
4-amino-1-[(3S,4R,5S)-4,5-bis(hydroxymethyl)oxolan-3-yl]-5-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

367.0029 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.01018 169.1
[M+Na]+ 389.99212 170.6
[M-H]- 365.99562 164.7
[M+NH4]+ 385.03672 177.6
[M+K]+ 405.96606 173.8
[M+H-H2O]+ 350.00016 158.0
[M+HCOO]- 412.00110 182.1
[M+CH3COO]- 426.01675 200.3
[M+Na-2H]- 387.97757 157.9
[M]+ 367.00235 165.4
[M]- 367.00345 165.4
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

patents stripe