CID 11631881

3'-azido-3'-deoxythymidine 5'-hydroxymethyl-phosphonate

Structural Information

Molecular Formula
C11H16N5O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(CO)O)N=[N+]=[N-]
InChI
InChI=1S/C11H16N5O7P/c1-6-3-16(11(19)13-10(6)18)9-2-7(14-15-12)8(23-9)4-22-24(20,21)5-17/h3,7-9,17H,2,4-5H2,1H3,(H,20,21)(H,13,18,19)/t7-,8+,9+/m0/s1
InChIKey
IVZDVKFTQZYVRL-DJLDLDEBSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(hydroxymethyl)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.07874 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08602 173.0
[M+Na]+ 384.06796 178.5
[M-H]- 360.07146 176.4
[M+NH4]+ 379.11256 181.7
[M+K]+ 400.04190 172.7
[M+H-H2O]+ 344.07600 167.0
[M+HCOO]- 406.07694 199.8
[M+CH3COO]- 420.09259 207.4
[M+Na-2H]- 382.05341 179.5
[M]+ 361.07819 172.0
[M]- 361.07929 172.0
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.