CID 460257

Azt-5'-opo2sh2 gly deriv.

Structural Information

Molecular Formula
C16H24N7O8PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NCC(=O)OC)SCC(=O)NC)N=[N+]=[N-]
InChI
InChI=1S/C16H24N7O8PS/c1-9-6-23(16(27)20-15(9)26)13-4-10(21-22-17)11(31-13)7-30-32(28,19-5-14(25)29-3)33-8-12(24)18-2/h6,10-11,13H,4-5,7-8H2,1-3H3,(H,18,24)(H,19,28)(H,20,26,27)/t10-,11+,13+,32?/m0/s1
InChIKey
ZCFLPTBDTQXABT-PNALNLIMSA-N
Compound name
methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(methylamino)-2-oxoethyl]sulfanylphosphoryl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.11447 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.12175 203.5
[M+Na]+ 528.10369 204.3
[M-H]- 504.10719 208.4
[M+NH4]+ 523.14829 206.8
[M+K]+ 544.07763 199.0
[M+H-H2O]+ 488.11173 195.7
[M+HCOO]- 550.11267 227.1
[M+CH3COO]- 564.12832 241.6
[M+Na-2H]- 526.08914 208.2
[M]+ 505.11392 205.5
[M]- 505.11502 205.5
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.