CID 478854

2',3'-dideoxy-2',3'-didehydrothymidine-5'-(phenylmethoxy-l-2-phenglycinyl) phosphate

Structural Information

Molecular Formula
C25H26N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C3=CC=CC=C3)C(=O)OC)OC4=CC=CC=C4
InChI
InChI=1S/C25H26N3O8P/c1-17-15-28(25(31)26-23(17)29)21-14-13-20(35-21)16-34-37(32,36-19-11-7-4-8-12-19)27-22(24(30)33-2)18-9-5-3-6-10-18/h3-15,20-22H,16H2,1-2H3,(H,27,32)(H,26,29,31)/t20-,21+,22-,37?/m0/s1
InChIKey
NAMZHAOCYBVBGU-INPGBCLTSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.14575 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.15303 217.7
[M+Na]+ 550.13497 220.1
[M-H]- 526.13847 226.2
[M+NH4]+ 545.17957 218.5
[M+K]+ 566.10891 219.5
[M+H-H2O]+ 510.14301 203.6
[M+HCOO]- 572.14395 238.9
[M+CH3COO]- 586.15960 243.2
[M+Na-2H]- 548.12042 215.5
[M]+ 527.14520 221.4
[M]- 527.14630 221.4
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.