CID 3037116

Ns00071971

Structural Information

Molecular Formula
C9H13N3O5S
SMILES
C1=CN(C(=S)N=C1N)[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C9H13N3O5S/c10-5-1-2-12(8(18)11-5)9(16)7(15)6(14)4(3-13)17-9/h1-2,4,6-7,13-16H,3H2,(H2,10,11,18)/t4-,6-,7+,9-/m1/s1
InChIKey
SNSIMHHKQZLCJG-AIKLKQDHSA-N
Compound name
4-amino-1-[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0576 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06488 156.3
[M+Na]+ 298.04682 165.4
[M-H]- 274.05032 156.5
[M+NH4]+ 293.09142 169.9
[M+K]+ 314.02076 161.6
[M+H-H2O]+ 258.05486 151.1
[M+HCOO]- 320.05580 167.1
[M+CH3COO]- 334.07145 188.1
[M+Na-2H]- 296.03227 156.8
[M]+ 275.05705 155.5
[M]- 275.05815 155.5
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.