CID 3005955

1-(beta-d-arabinofuranosyl)-5-hydroxymethyl-2-thoytosine

Structural Information

Molecular Formula
C10H15N3O5S
SMILES
C1=C(C(=NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N)CO
InChI
InChI=1S/C10H15N3O5S/c11-8-4(2-14)1-13(10(19)12-8)9-7(17)6(16)5(3-15)18-9/h1,5-7,9,14-17H,2-3H2,(H2,11,12,19)/t5-,6-,7+,9-/m1/s1
InChIKey
VHLLSEMSORYCNO-JAGXHNFQSA-N
Compound name
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.07324 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08052 162.9
[M+Na]+ 312.06246 171.5
[M-H]- 288.06596 163.1
[M+NH4]+ 307.10706 174.3
[M+K]+ 328.03640 167.2
[M+H-H2O]+ 272.07050 156.7
[M+HCOO]- 334.07144 173.4
[M+CH3COO]- 348.08709 192.9
[M+Na-2H]- 310.04791 160.4
[M]+ 289.07269 162.3
[M]- 289.07379 162.3
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.