CID 465628

3'-azido-3'-deoxythymidine-5'-yl bis(4-isobutyrloxybenzyl)phosphate

Structural Information

Molecular Formula
C32H38N5O11P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCC3=CC=C(C=C3)C(=O)OC(C)C)OCC4=CC=C(C=C4)C(=O)OC(C)C)N=[N+]=[N-]
InChI
InChI=1S/C32H38N5O11P/c1-19(2)46-30(39)24-10-6-22(7-11-24)16-43-49(42,44-17-23-8-12-25(13-9-23)31(40)47-20(3)4)45-18-27-26(35-36-33)14-28(48-27)37-15-21(5)29(38)34-32(37)41/h6-13,15,19-20,26-28H,14,16-18H2,1-5H3,(H,34,38,41)/t26-,27+,28+/m0/s1
InChIKey
VZCYAQVRFJZEBS-UPRLRBBYSA-N
Compound name
propan-2-yl 4-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(4-propan-2-yloxycarbonylphenyl)methoxy]phosphoryl]oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.2305 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.23778 254.9
[M+Na]+ 722.21972 251.8
[M-H]- 698.22322 265.4
[M+NH4]+ 717.26432 248.8
[M+K]+ 738.19366 249.7
[M+H-H2O]+ 682.22776 243.9
[M+HCOO]- 744.22870 275.9
[M+CH3COO]- 758.24435 277.0
[M+Na-2H]- 720.20517 268.0
[M]+ 699.22995 260.0
[M]- 699.23105 260.0
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.