CID 3010230

3'-azido-3'-deoxythymidine 5'-(ethyl)(ethoxycarbonylmethyl)phosphonate

Structural Information

Molecular Formula
C16H24N5O8P
SMILES
CCOC(=O)CP(=O)(OCC)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C16H24N5O8P/c1-4-26-14(22)9-30(25,27-5-2)28-8-12-11(19-20-17)6-13(29-12)21-7-10(3)15(23)18-16(21)24/h7,11-13H,4-6,8-9H2,1-3H3,(H,18,23,24)/t11-,12+,13+,30?/m0/s1
InChIKey
BAJBRZZNLLYYCO-MBSBSVISSA-N
Compound name
ethyl 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.13626 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.14354 196.1
[M+Na]+ 468.12548 199.9
[M-H]- 444.12898 201.4
[M+NH4]+ 463.17008 202.5
[M+K]+ 484.09942 195.5
[M+H-H2O]+ 428.13352 188.9
[M+HCOO]- 490.13446 223.5
[M+CH3COO]- 504.15011 228.5
[M+Na-2H]- 466.11093 200.7
[M]+ 445.13571 200.2
[M]- 445.13681 200.2
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.