CID 511246

(2r)-2-[[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C25H27N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@H](CC3=CC=CC=C3)C(=O)O)OC4=CC=CC=C4)N=[N+]=[N-]
InChI
InChI=1S/C25H27N6O8P/c1-16-14-31(25(35)27-23(16)32)22-13-19(28-30-26)21(38-22)15-37-40(36,39-18-10-6-3-7-11-18)29-20(24(33)34)12-17-8-4-2-5-9-17/h2-11,14,19-22H,12-13,15H2,1H3,(H,29,36)(H,33,34)(H,27,32,35)/t19-,20+,21+,22+,40?/m0/s1
InChIKey
KOLNGHYCFFBXQB-GYVZZYLZSA-N
Compound name
(2R)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.1628 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.17008 222.2
[M+Na]+ 593.15202 220.9
[M-H]- 569.15552 231.6
[M+NH4]+ 588.19662 220.3
[M+K]+ 609.12596 215.3
[M+H-H2O]+ 553.16006 211.5
[M+HCOO]- 615.16100 246.6
[M+CH3COO]- 629.17665 252.0
[M+Na-2H]- 591.13747 226.3
[M]+ 570.16225 220.2
[M]- 570.16335 220.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.