CID 482152

(s)-2-{[3-azido-5-(5-methyl-2,4-dioxo-tetrahydro-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-hydroxy-phosphorylamino}-3-phenyl-propionic acid methyl ester

Structural Information

Molecular Formula
C20H27N6O8P
SMILES
CC1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CC=CC=C3)C(=O)OC)O)N=[N+]=[N-]
InChI
InChI=1S/C20H27N6O8P/c1-12-10-26(20(29)22-18(12)27)17-9-14(23-25-21)16(34-17)11-33-35(30,31)24-15(19(28)32-2)8-13-6-4-3-5-7-13/h3-7,12,14-17H,8-11H2,1-2H3,(H,22,27,29)(H2,24,30,31)/t12?,14-,15-,16+,17+/m0/s1
InChIKey
FHMIMHGGJSUVQX-YIDYYXRPSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.1628 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.17008 208.4
[M+Na]+ 533.15202 206.5
[M-H]- 509.15552 214.1
[M+NH4]+ 528.19662 209.9
[M+K]+ 549.12596 202.0
[M+H-H2O]+ 493.16006 200.2
[M+HCOO]- 555.16100 229.9
[M+CH3COO]- 569.17665 241.6
[M+Na-2H]- 531.13747 210.8
[M]+ 510.16225 204.0
[M]- 510.16335 204.0
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.