CID 135429972

Nsc628726

Structural Information

Molecular Formula
C12H17N5O6S
SMILES
CSC1=NC2=C(C(=O)N1)N=C(N2[C@@H]3[C@@H]([C@H]([C@H]([C@@H](O3)CO)O)O)O)N
InChI
InChI=1S/C12H17N5O6S/c1-24-12-15-8-4(9(22)16-12)14-11(13)17(8)10-7(21)6(20)5(19)3(2-18)23-10/h3,5-7,10,18-21H,2H2,1H3,(H2,13,14)(H,15,16,22)/t3-,5-,6-,7+,10-/m0/s1
InChIKey
ZQRNZCAZNTVNPW-BYMYQPSZSA-N
Compound name
8-amino-2-methylsulfanyl-9-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.08997 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09725 180.8
[M+Na]+ 382.07919 190.7
[M-H]- 358.08269 178.9
[M+NH4]+ 377.12379 187.2
[M+K]+ 398.05313 185.4
[M+H-H2O]+ 342.08723 174.3
[M+HCOO]- 404.08817 186.5
[M+CH3COO]- 418.10382 206.7
[M+Na-2H]- 380.06464 178.8
[M]+ 359.08942 181.7
[M]- 359.09052 181.7
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.