CID 469761

1-[3-(benzotriazol-1-yl)-2,3-dideoxy-.beta.-d-arabino-hexopyranosyl]thymine

Structural Information

Molecular Formula
C17H19N5O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@@H]([C@H](O2)CO)O)N3C4=CC=CC=C4N=N3
InChI
InChI=1S/C17H19N5O5/c1-9-7-21(17(26)18-16(9)25)14-6-12(15(24)13(8-23)27-14)22-11-5-3-2-4-10(11)19-20-22/h2-5,7,12-15,23-24H,6,8H2,1H3,(H,18,25,26)/t12-,13-,14-,15+/m1/s1
InChIKey
ORUAWBVOGKUPNV-TUVASFSCSA-N
Compound name
1-[(2R,4R,5S,6R)-4-(benzotriazol-1-yl)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.1386 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14588 189.7
[M+Na]+ 396.12782 200.1
[M-H]- 372.13132 192.2
[M+NH4]+ 391.17242 194.4
[M+K]+ 412.10176 194.1
[M+H-H2O]+ 356.13586 179.0
[M+HCOO]- 418.13680 200.5
[M+CH3COO]- 432.15245 197.8
[M+Na-2H]- 394.11327 190.0
[M]+ 373.13805 190.0
[M]- 373.13915 190.0
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.