CID 16667348

Thymidine 5'-(trihydrogen diphosphate), p'-(alpha-d-glucopyranosyl) ester

Structural Information

Molecular Formula
C16H26N2O17P2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([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)O
InChI
InChI=1S/C16H26N2O17P2/c1-5-2-18(16(26)17-13(5)25)14-11(23)9(21)7(32-14)4-31-36(27,28)35-37(29,30)34-15-12(24)10(22)8(20)6(3-19)33-15/h2,6-12,14-15,19-24H,3-4H2,1H3,(H,27,28)(H,29,30)(H,17,25,26)/t6-,7-,8-,9-,10+,11-,12-,14-,15-/m1/s1
InChIKey
PNFJZOCDYNFHQC-ZATQAWDKSA-N
Compound name
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.0707 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.07798 210.5
[M+Na]+ 603.05992 213.0
[M+NH4]+ 598.10452 210.7
[M+K]+ 619.03386 215.6
[M-H]- 579.06342 203.8
[M+Na-2H]- 601.04537 218.4
[M]+ 580.07015 208.5
[M]- 580.07125 208.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.