CID 46937170

3'-thio-thymidine-5'-phosphate

Structural Information

Molecular Formula
C10H15N2O7PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)S
InChI
InChI=1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1
InChIKey
BORVFKJZAOEGOO-GJMOJQLCSA-N
Compound name
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-sulfanyloxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

338.03375 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.04103 168.4
[M+Na]+ 361.02297 176.4
[M-H]- 337.02647 169.0
[M+NH4]+ 356.06757 178.8
[M+K]+ 376.99691 174.6
[M+H-H2O]+ 321.03101 159.9
[M+HCOO]- 383.03195 184.6
[M+CH3COO]- 397.04760 199.3
[M+Na-2H]- 359.00842 166.0
[M]+ 338.03320 172.0
[M]- 338.03430 172.0
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