CID 3005952

1-(beta-d-arabinofuranosyl)-5-ethyl-2-thiocfytosine

Structural Information

Molecular Formula
C11H17N3O4S
SMILES
CCC1=CN(C(=S)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C11H17N3O4S/c1-2-5-3-14(11(19)13-9(5)12)10-8(17)7(16)6(4-15)18-10/h3,6-8,10,15-17H,2,4H2,1H3,(H2,12,13,19)/t6-,7-,8+,10-/m1/s1
InChIKey
CTGQBRQKAMPWIP-BDNRQGISSA-N
Compound name
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.09396 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10124 164.5
[M+Na]+ 310.08318 173.5
[M-H]- 286.08668 166.0
[M+NH4]+ 305.12778 176.8
[M+K]+ 326.05712 169.1
[M+H-H2O]+ 270.09122 158.1
[M+HCOO]- 332.09216 175.9
[M+CH3COO]- 346.10781 195.5
[M+Na-2H]- 308.06863 161.6
[M]+ 287.09341 164.6
[M]- 287.09451 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.