CID 3002974

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

Structural Information

Molecular Formula
C21H29N6O8P
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)OC)N=[N+]=[N-]
InChI
InChI=1S/C21H29N6O8P/c1-13-11-27(21(30)23-19(13)28)18-10-15(24-26-22)17(35-18)12-34-36(31,33-3)25-16(20(29)32-2)9-14-7-5-4-6-8-14/h4-8,13,15-18H,9-12H2,1-3H3,(H,25,31)(H,23,28,30)/t13?,15-,16-,17+,18+,36?/m0/s1
InChIKey
RWPVRNWCQUPARM-HPENFEAJSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

524.17847 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.18575 213.1
[M+Na]+ 547.16769 211.2
[M-H]- 523.17119 219.9
[M+NH4]+ 542.21229 214.7
[M+K]+ 563.14163 207.2
[M+H-H2O]+ 507.17573 204.5
[M+HCOO]- 569.17667 235.7
[M+CH3COO]- 583.19232 246.7
[M+Na-2H]- 545.15314 215.3
[M]+ 524.17792 210.8
[M]- 524.17902 210.8
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.