CID 471159

2',3',-dideoxy-2',3'-didehydrothymidine-5'-(phenyl phenethoxyalaninyl)phosphoramidate

Structural Information

Molecular Formula
C27H30N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OCCC3=CC=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C27H30N3O8P/c1-19-17-30(27(33)28-25(19)31)24-14-13-23(37-24)18-36-39(34,38-22-11-7-4-8-12-22)29-20(2)26(32)35-16-15-21-9-5-3-6-10-21/h3-14,17,20,23-24H,15-16,18H2,1-2H3,(H,29,34)(H,28,31,33)/t20-,23-,24+,39?/m0/s1
InChIKey
CGOXUXJGSUGKBJ-DNIFSORMSA-N
Compound name
2-phenylethyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.17706 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.18434 226.4
[M+Na]+ 578.16628 227.8
[M-H]- 554.16978 234.4
[M+NH4]+ 573.21088 226.0
[M+K]+ 594.14022 226.9
[M+H-H2O]+ 538.17432 211.8
[M+HCOO]- 600.17526 246.8
[M+CH3COO]- 614.19091 248.8
[M+Na-2H]- 576.15173 223.2
[M]+ 555.17651 230.7
[M]- 555.17761 230.7
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.