CID 135429973

Nsc628727

Structural Information

Molecular Formula
C11H15N5O5S
SMILES
CSC1=NC2=C(C(=O)N1)N=C(N2C3C(C(C(CO3)O)O)O)N
InChI
InChI=1S/C11H15N5O5S/c1-22-11-14-7-4(8(20)15-11)13-10(12)16(7)9-6(19)5(18)3(17)2-21-9/h3,5-6,9,17-19H,2H2,1H3,(H2,12,13)(H,14,15,20)
InChIKey
GDRCBFJQUZIOSW-UHFFFAOYSA-N
Compound name
8-amino-2-methylsulfanyl-9-(3,4,5-trihydroxyoxan-2-yl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.07938 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08666 173.2
[M+Na]+ 352.06860 183.8
[M-H]- 328.07210 172.4
[M+NH4]+ 347.11320 181.5
[M+K]+ 368.04254 178.5
[M+H-H2O]+ 312.07664 166.5
[M+HCOO]- 374.07758 180.7
[M+CH3COO]- 388.09323 182.0
[M+Na-2H]- 350.05405 172.4
[M]+ 329.07883 173.6
[M]- 329.07993 173.6
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.