CID 5272844

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}-propionic acid methyl ester

Structural Information

Molecular Formula
C22H26N3O10P
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(=O)OC)OC3=CC=CC=C3)O)O
InChI
InChI=1S/C22H26N3O10P/c1-4-8-14-11-25(22(30)23-19(14)28)20-18(27)17(26)16(34-20)12-33-36(31,24-13(2)21(29)32-3)35-15-9-6-5-7-10-15/h5-7,9-11,13,16-18,20,26-27H,12H2,1-3H3,(H,24,31)(H,23,28,30)/t13-,16+,17+,18-,20+,36?/m0/s1
InChIKey
QIIWHPXGXOXLCB-ATPAMUQESA-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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.13556 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.14284 211.0
[M+Na]+ 546.12478 215.4
[M-H]- 522.12828 210.8
[M+NH4]+ 541.16938 210.8
[M+K]+ 562.09872 214.2
[M+H-H2O]+ 506.13282 193.3
[M+HCOO]- 568.13376 222.5
[M+CH3COO]- 582.14941 242.1
[M+Na-2H]- 544.11023 205.6
[M]+ 523.13501 208.3
[M]- 523.13611 208.3
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.