CID 6479037

N-ispropylamino-o-(s-pivaloyl-2-thioethyl)-(3'-azido-3'-deoxythymidin-5'-yl), phosphate

Structural Information

Molecular Formula
C23H35N6O8PS
SMILES
CC1=CN(C(=O)N(C1=O)/C=C/C=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NC(C)C)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C23H35N6O8PS/c1-15(2)26-38(34,35-10-11-39-21(32)23(4,5)6)36-14-18-17(25-27-24)12-19(37-18)29-13-16(3)20(31)28(22(29)33)8-7-9-30/h7-9,13,15,17-19H,10-12,14H2,1-6H3,(H,26,34)/b8-7+/t17-,18+,19+,38?/m0/s1
InChIKey
BGMXSEGPLZZPHO-LDCSVRHNSA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-[5-methyl-2,4-dioxo-3-[(E)-3-oxoprop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.19745 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.20473 242.3
[M+Na]+ 609.18667 260.3
[M-H]- 585.19017 253.7
[M+NH4]+ 604.23127 257.1
[M+K]+ 625.16061 248.9
[M+H-H2O]+ 569.19471 225.9
[M+HCOO]- 631.19565 270.1
[M+CH3COO]- 645.21130 258.6
[M+Na-2H]- 607.17212 231.2
[M]+ 586.19690 237.7
[M]- 586.19800 237.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.