CID 443210

2'deoxy-thymidine-5'-diphospho-alpha-d-glucose

Structural Information

Molecular Formula
C16H26N2O16P2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1
InChIKey
YSYKRGRSMLTJNL-URARBOGNSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

837
Patents

564.07574 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.08302 210.6
[M+Na]+ 587.06496 212.8
[M-H]- 563.06846 206.3
[M+NH4]+ 582.10956 210.1
[M+K]+ 603.03890 209.4
[M+H-H2O]+ 547.07300 199.6
[M+HCOO]- 609.07394 212.6
[M+CH3COO]- 623.08959 240.5
[M+Na-2H]- 585.05041 217.4
[M]+ 564.07519 200.9
[M]- 564.07629 200.9
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