CID 5481586

Bis-2,3,4,6-tetraacetyl-(glucopyranosylthio)-ethyl-phosphotriester derative of azt

Structural Information

Molecular Formula
C41H56N5O25PS2
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)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OCS[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)N=[N+]=[N-]
InChI
InChI=1S/C41H56N5O25PS2/c1-18-13-46(41(56)43-38(18)55)31-12-27(44-45-42)28(69-31)16-61-72(57,62-17-74-40-37(68-26(9)54)35(66-24(7)52)33(64-22(5)50)30(71-40)15-59-20(3)48)60-10-11-73-39-36(67-25(8)53)34(65-23(6)51)32(63-21(4)49)29(70-39)14-58-19(2)47/h13,27-37,39-40H,10-12,14-17H2,1-9H3,(H,43,55,56)/t27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,39-,40-,72?/m0/s1
InChIKey
USOPBSYGGIGKAT-AFCMHECPSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethoxy]phosphoryl]oxyethylsulfanyl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1113.2444 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1114.2517 290.3
[M+Na]+ 1136.2336 290.7
[M-H]- 1112.2371 296.8
[M+NH4]+ 1131.2782 293.8
[M+K]+ 1152.2076 282.6
[M+H-H2O]+ 1096.2417 283.2
[M+HCOO]- 1158.2426 294.3
[M+CH3COO]- 1172.2583 296.7
[M+Na-2H]- 1134.2191 323.3
[M]+ 1113.2439 318.4
[M]- 1113.2449 318.4
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.