CID 3012258

2(1h)-pyrimidinethione, 4-amino-1-(2-deoxy-b-d-erythro-pentofuranosyl)-5-iodo-

Structural Information

Molecular Formula
C9H12IN3O3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=S)N)I)CO)O
InChI
InChI=1S/C9H12IN3O3S/c10-4-2-13(9(17)12-8(4)11)7-1-5(15)6(3-14)16-7/h2,5-7,14-15H,1,3H2,(H2,11,12,17)/t5-,6+,7+/m0/s1
InChIKey
ORROKLACPCHVGT-RRKCRQDMSA-N
Compound name
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.96442 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.97170 167.8
[M+Na]+ 391.95364 170.2
[M-H]- 367.95714 163.6
[M+NH4]+ 386.99824 177.0
[M+K]+ 407.92758 172.1
[M+H-H2O]+ 351.96168 157.7
[M+HCOO]- 413.96262 176.4
[M+CH3COO]- 427.97827 198.7
[M+Na-2H]- 389.93909 154.6
[M]+ 368.96387 164.6
[M]- 368.96497 164.6
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.