CID 472598

Chembl2111991

Structural Information

Molecular Formula
C24H33N8O11P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CP(=O)(N[C@H](C)C(=O)OC)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-]
InChI
InChI=1S/C24H33N8O11P/c1-11-7-31(23(37)26-20(11)34)18-5-14(28-30-25)17(42-18)10-44(39,29-13(3)22(36)40-4)43-15-6-19(41-16(15)9-33)32-8-12(2)21(35)27-24(32)38/h7-8,13-19,33H,5-6,9-10H2,1-4H3,(H,29,39)(H,26,34,37)(H,27,35,38)/t13-,14+,15+,16-,17-,18-,19-,44?/m1/s1
InChIKey
HXMRIHLEECTZOQ-LRNQTWRYSA-N
Compound name
methyl (2R)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.2006 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.20788 232.5
[M+Na]+ 663.18982 235.8
[M-H]- 639.19332 229.9
[M+NH4]+ 658.23442 234.6
[M+K]+ 679.16376 233.9
[M+H-H2O]+ 623.19786 219.7
[M+HCOO]- 685.19880 236.3
[M+CH3COO]- 699.21445 266.1
[M+Na-2H]- 661.17527 249.8
[M]+ 640.20005 255.6
[M]- 640.20115 255.6
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.