CID 3002174

Bis-(glucopyranosylthio)-ethyl phosphotriester derative of azt

Structural Information

Molecular Formula
C26H42N5O17PS2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCS[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OCCS[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C26H42N5O17PS2/c1-11-7-31(26(41)28-23(11)40)16-6-12(29-30-27)15(46-16)10-45-49(42,43-2-4-50-24-21(38)19(36)17(34)13(8-32)47-24)44-3-5-51-25-22(39)20(37)18(35)14(9-33)48-25/h7,12-22,24-25,32-39H,2-6,8-10H2,1H3,(H,28,40,41)/t12-,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,24-,25-/m0/s1
InChIKey
PDCBOFJEZYIGRG-DNWJZDBMSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl] phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.1755 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.18278 264.4
[M+Na]+ 814.16472 268.5
[M-H]- 790.16822 262.0
[M+NH4]+ 809.20932 267.1
[M+K]+ 830.13866 267.6
[M+H-H2O]+ 774.17276 258.9
[M+HCOO]- 836.17370 268.1
[M+CH3COO]- 850.18935 271.2
[M+Na-2H]- 812.15017 289.6
[M]+ 791.17495 284.4
[M]- 791.17605 284.4
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.