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 212.2
[M+Na]+ 603.05992 214.3
[M-H]- 579.06342 208.1
[M+NH4]+ 598.10452 211.7
[M+K]+ 619.03386 211.2
[M+H-H2O]+ 563.06796 201.8
[M+HCOO]- 625.06890 214.2
[M+CH3COO]- 639.08455 243.8
[M+Na-2H]- 601.04537 219.5
[M]+ 580.07015 202.0
[M]- 580.07125 202.0
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.