CID 5274092

.alpha.-dt2

Structural Information

Molecular Formula
C20H27N4O12P
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C)O
InChI
InChI=1S/C20H27N4O12P/c1-9-5-23(19(29)21-17(9)27)15-3-11(26)14(35-15)8-33-37(31,32)36-12-4-16(34-13(12)7-25)24-6-10(2)18(28)22-20(24)30/h5-6,11-16,25-26H,3-4,7-8H2,1-2H3,(H,31,32)(H,21,27,29)(H,22,28,30)/t11-,12-,13+,14+,15-,16-/m0/s1
InChIKey
FCXGCSBZKOHCLB-DERJNBNXSA-N
Compound name
[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

546.1363 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.14358 211.4
[M+Na]+ 569.12552 215.2
[M-H]- 545.12902 204.9
[M+NH4]+ 564.17012 211.0
[M+K]+ 585.09946 211.1
[M+H-H2O]+ 529.13356 197.9
[M+HCOO]- 591.13450 213.3
[M+CH3COO]- 605.15015 240.8
[M+Na-2H]- 567.11097 211.0
[M]+ 546.13575 209.7
[M]- 546.13685 209.7
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

patents stripe