CID 135462914

Scriptene

Structural Information

Molecular Formula
C20H24N9O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OC[C@@H]3CC[C@@H](O3)N4C=NC5=C4N=CNC5=O)N=[N+]=[N-]
InChI
InChI=1S/C20H24N9O9P/c1-10-5-28(20(32)25-18(10)30)15-4-12(26-27-21)13(38-15)7-36-39(33,34)35-6-11-2-3-14(37-11)29-9-24-16-17(29)22-8-23-19(16)31/h5,8-9,11-15H,2-4,6-7H2,1H3,(H,33,34)(H,22,23,31)(H,25,30,32)/t11-,12-,13+,14+,15+/m0/s1
InChIKey
XURFYCWNUGWGDL-VQJWOFKYSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

15
Patents

565.14343 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.15071 217.3
[M+Na]+ 588.13265 222.7
[M+NH4]+ 583.17725 219.7
[M+K]+ 604.10659 221.7
[M-H]- 564.13615 213.7
[M+Na-2H]- 586.11810 219.6
[M]+ 565.14288 217.7
[M]- 565.14398 217.7
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

patents stripe