CID 465607

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

Structural Information

Molecular Formula
C28H30N5O11P
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)OCC4=CC=C(C=C4)C(=O)OC)N=[N+]=[N-]
InChI
InChI=1S/C28H30N5O11P/c1-17-13-33(28(37)30-25(17)34)24-12-22(31-32-29)23(44-24)16-43-45(38,41-14-18-4-8-20(9-5-18)26(35)39-2)42-15-19-6-10-21(11-7-19)27(36)40-3/h4-11,13,22-24H,12,14-16H2,1-3H3,(H,30,34,37)/t22-,23+,24+/m0/s1
InChIKey
BKAWDDNSWSPAKX-RBZQAINGSA-N
Compound name
methyl 4-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(4-methoxycarbonylphenyl)methoxy]phosphoryl]oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.16797 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.17525 240.0
[M+Na]+ 666.15719 239.4
[M-H]- 642.16069 251.0
[M+NH4]+ 661.20179 236.3
[M+K]+ 682.13113 236.2
[M+H-H2O]+ 626.16523 228.8
[M+HCOO]- 688.16617 264.2
[M+CH3COO]- 702.18182 264.7
[M+Na-2H]- 664.14264 242.6
[M]+ 643.16742 245.0
[M]- 643.16852 245.0
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.