CID 481512

Methyl (2r)-3-[4-[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyphenyl]-2-(tert-butoxycarbonylamino)propanoate

Structural Information

Molecular Formula
C32H45N6O12PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCSC(=O)C(C)(C)C)OC3=CC=C(C=C3)C[C@H](C(=O)OC)NC(=O)OC(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C32H45N6O12PS/c1-19-17-38(29(42)35-26(19)39)25-16-22(36-37-33)24(48-25)18-47-51(44,46-13-14-52-28(41)31(2,3)4)50-21-11-9-20(10-12-21)15-23(27(40)45-8)34-30(43)49-32(5,6)7/h9-12,17,22-25H,13-16,18H2,1-8H3,(H,34,43)(H,35,39,42)/t22-,23+,24+,25+,51?/m0/s1
InChIKey
NBVJRCXDHOOBJB-PTWGMUNDSA-N
Compound name
methyl (2R)-3-[4-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

768.2554 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.26268 248.8
[M+Na]+ 791.24462 255.7
[M-H]- 767.24812 251.8
[M+NH4]+ 786.28922 253.3
[M+K]+ 807.21856 245.5
[M+H-H2O]+ 751.25266 234.2
[M+HCOO]- 813.25360 254.7
[M+CH3COO]- 827.26925 285.8
[M+Na-2H]- 789.23007 275.3
[M]+ 768.25485 282.3
[M]- 768.25595 282.3
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.