CID 363662

Nsc628728

Structural Information

Molecular Formula
C13H19N5O6S
SMILES
CN1C(=O)C2=C(N=C1SC)N(C(=N2)N)C3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C13H19N5O6S/c1-17-10(23)5-9(16-13(17)25-2)18(12(14)15-5)11-8(22)7(21)6(20)4(3-19)24-11/h4,6-8,11,19-22H,3H2,1-2H3,(H2,14,15)
InChIKey
HEHVKLAYARFKRH-UHFFFAOYSA-N
Compound name
8-amino-1-methyl-2-methylsulfanyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.1056 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11288 186.4
[M+Na]+ 396.09482 197.0
[M-H]- 372.09832 185.9
[M+NH4]+ 391.13942 193.1
[M+K]+ 412.06876 192.2
[M+H-H2O]+ 356.10286 179.7
[M+HCOO]- 418.10380 193.1
[M+CH3COO]- 432.11945 212.9
[M+Na-2H]- 394.08027 183.4
[M]+ 373.10505 189.6
[M]- 373.10615 189.6
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.