CID 472693

[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxycarbonyl]phosphinic acid

Structural Information

Molecular Formula
C18H26N5O9PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C(=O)OCCSC(=O)C(C)(C)C)O)N=[N+]=[N-]
InChI
InChI=1S/C18H26N5O9PS/c1-10-8-23(16(26)20-14(10)24)13-7-11(21-22-19)12(32-13)9-31-33(28,29)17(27)30-5-6-34-15(25)18(2,3)4/h8,11-13H,5-7,9H2,1-4H3,(H,28,29)(H,20,24,26)/t11-,12+,13+/m0/s1
InChIKey
JSTMDJAXQUOHOU-YNEHKIRRSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxycarbonyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

519.1189 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.12618 211.0
[M+Na]+ 542.10812 212.5
[M-H]- 518.11162 214.8
[M+NH4]+ 537.15272 229.0
[M+K]+ 558.08206 207.4
[M+H-H2O]+ 502.11616 204.9
[M+HCOO]- 564.11710 245.1
[M+CH3COO]- 578.13275 236.4
[M+Na-2H]- 540.09357 215.4
[M]+ 519.11835 214.3
[M]- 519.11945 214.3
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.