CID 3002126

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

Structural Information

Molecular Formula
C8H11N3O3S2
SMILES
C1[C@@H]([C@H](S[C@H]1N2C(=O)NC(=S)C=N2)CO)O
InChI
InChI=1S/C8H11N3O3S2/c12-3-5-4(13)1-7(16-5)11-8(14)10-6(15)2-9-11/h2,4-5,7,12-13H,1,3H2,(H,10,14,15)/t4-,5+,7+/m0/s1
InChIKey
SJERGRQMOPTKJS-HBPOCXIASA-N
Compound name
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-sulfanylidene-1,2,4-triazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

261.02417 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.03145 152.5
[M+Na]+ 284.01339 162.6
[M-H]- 260.01689 152.0
[M+NH4]+ 279.05799 166.3
[M+K]+ 299.98733 155.8
[M+H-H2O]+ 244.02143 146.9
[M+HCOO]- 306.02237 158.9
[M+CH3COO]- 320.03802 162.7
[M+Na-2H]- 281.99884 150.0
[M]+ 261.02362 151.3
[M]- 261.02472 151.3
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.