CID 3012256

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

Structural Information

Molecular Formula
C9H12ClN3O3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=S)N)Cl)CO)O
InChI
InChI=1S/C9H12ClN3O3S/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
XZVUAOFARGXZKB-RRKCRQDMSA-N
Compound name
4-amino-5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.02878 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.03606 158.6
[M+Na]+ 300.01800 168.9
[M-H]- 276.02150 161.4
[M+NH4]+ 295.06260 172.8
[M+K]+ 315.99194 163.8
[M+H-H2O]+ 260.02604 152.9
[M+HCOO]- 322.02698 167.4
[M+CH3COO]- 336.04263 191.7
[M+Na-2H]- 298.00345 157.0
[M]+ 277.02823 159.7
[M]- 277.02933 159.7
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.