CID 493835

1-(3-azido-3-deoxy-2-o,4-c-methylene-5-o-(phenoxy-(1-methoxycarbonyl)ethylamino)phosphoryl)-.beta.-d-ribofuranosyl)thymine

Structural Information

Molecular Formula
C21H25N6O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H](C(O2)(CO3)COP(=O)(NC(C)C(=O)OC)OC4=CC=CC=C4)N=[N+]=[N-]
InChI
InChI=1S/C21H25N6O9P/c1-12-9-27(20(30)23-17(12)28)18-15-16(24-26-22)21(35-18,10-33-15)11-34-37(31,25-13(2)19(29)32-3)36-14-7-5-4-6-8-14/h4-9,13,15-16,18H,10-11H2,1-3H3,(H,25,31)(H,23,28,30)/t13?,15-,16+,18-,21?,37?/m1/s1
InChIKey
CTHMIDLEUPWZBZ-PBXROXDXSA-N
Compound name
methyl 2-[[[(3R,4R,7S)-7-azido-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.1421 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.14938 210.5
[M+Na]+ 559.13132 211.6
[M-H]- 535.13482 218.9
[M+NH4]+ 554.17592 215.5
[M+K]+ 575.10526 209.6
[M+H-H2O]+ 519.13936 204.4
[M+HCOO]- 581.14030 234.8
[M+CH3COO]- 595.15595 247.0
[M+Na-2H]- 557.11677 218.7
[M]+ 536.14155 214.3
[M]- 536.14265 214.3
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.