CID 5272845

2-{[5-(2,4-dioxo-5-prop-1-ynyl-3,4-dihydro-2h-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-phenoxy-phosphorylamino}-3-methyl-butyric acid methyl ester

Structural Information

Molecular Formula
C24H30N3O10P
SMILES
CC#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(N[C@@H](C(C)C)C(=O)OC)OC3=CC=CC=C3)O)O
InChI
InChI=1S/C24H30N3O10P/c1-5-9-15-12-27(24(32)25-21(15)30)22-20(29)19(28)17(36-22)13-35-38(33,37-16-10-7-6-8-11-16)26-18(14(2)3)23(31)34-4/h6-8,10-12,14,17-20,22,28-29H,13H2,1-4H3,(H,26,33)(H,25,30,32)/t17-,18+,19-,20+,22-,38?/m1/s1
InChIKey
OFHUMSGLXYRDDO-DTNKPKRKSA-N
Compound name
methyl (2S)-2-[[[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

551.1669 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.17418 218.6
[M+Na]+ 574.15612 221.9
[M-H]- 550.15962 218.2
[M+NH4]+ 569.20072 217.3
[M+K]+ 590.13006 221.1
[M+H-H2O]+ 534.16416 201.0
[M+HCOO]- 596.16510 228.7
[M+CH3COO]- 610.18075 248.0
[M+Na-2H]- 572.14157 211.6
[M]+ 551.16635 216.0
[M]- 551.16745 216.0
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.