CID 475573

1-(2'-deoxy-4'-thio-.alpha..beta.-d-erythro-pentofuranosyl)-(6-azacytidine)

Structural Information

Molecular Formula
C8H12N4O3S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C(=O)N=C(C=N2)N)CO)O
InChI
InChI=1S/C8H12N4O3S/c9-6-2-10-12(8(15)11-6)7-1-4(14)5(3-13)16-7/h2,4-5,7,13-14H,1,3H2,(H2,9,11,15)/t4-,5+,7+/m0/s1
InChIKey
YSERFNWDHUNLKK-HBPOCXIASA-N
Compound name
5-amino-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,2,4-triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

244.06302 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07030 151.0
[M+Na]+ 267.05224 160.4
[M-H]- 243.05574 151.7
[M+NH4]+ 262.09684 165.3
[M+K]+ 283.02618 155.9
[M+H-H2O]+ 227.06028 143.9
[M+HCOO]- 289.06122 164.5
[M+CH3COO]- 303.07687 186.5
[M+Na-2H]- 265.03769 150.5
[M]+ 244.06247 149.6
[M]- 244.06357 149.6
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.