CID 483709

3'-azido-3'-deoxythymidin-5'-yl o-(4-hydroxybutyl) carbonate

Structural Information

Molecular Formula
C15H21N5O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)OCCCCO)N=[N+]=[N-]
InChI
InChI=1S/C15H21N5O7/c1-9-7-20(14(23)17-13(9)22)12-6-10(18-19-16)11(27-12)8-26-15(24)25-5-3-2-4-21/h7,10-12,21H,2-6,8H2,1H3,(H,17,22,23)/t10-,11+,12+/m0/s1
InChIKey
KMLDURAWTUGXSV-QJPTWQEYSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-hydroxybutyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

383.1441 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15138 185.4
[M+Na]+ 406.13332 190.3
[M-H]- 382.13682 190.4
[M+NH4]+ 401.17792 193.3
[M+K]+ 422.10726 183.9
[M+H-H2O]+ 366.14136 180.2
[M+HCOO]- 428.14230 208.0
[M+CH3COO]- 442.15795 214.2
[M+Na-2H]- 404.11877 189.9
[M]+ 383.14355 186.7
[M]- 383.14465 186.7
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.