CID 3012247

2(1h)-pyrimidinethione, 4-amino-1-b-d-arabinofuranosyl-5-chloro-

Structural Information

Molecular Formula
C9H12ClN3O4S
SMILES
C1=C(C(=NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N)Cl
InChI
InChI=1S/C9H12ClN3O4S/c10-3-1-13(9(18)12-7(3)11)8-6(16)5(15)4(2-14)17-8/h1,4-6,8,14-16H,2H2,(H2,11,12,18)/t4-,5-,6+,8-/m1/s1
InChIKey
WCPONIVVLMWUDZ-MNCSTQPFSA-N
Compound name
4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.0237 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.03098 161.6
[M+Na]+ 316.01292 171.9
[M-H]- 292.01642 163.4
[M+NH4]+ 311.05752 174.5
[M+K]+ 331.98686 166.6
[M+H-H2O]+ 276.02096 156.4
[M+HCOO]- 338.02190 169.1
[M+CH3COO]- 352.03755 193.2
[M+Na-2H]- 313.99837 159.3
[M]+ 293.02315 162.8
[M]- 293.02425 162.8
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.