CID 363663

Nsc628729

Structural Information

Molecular Formula
C12H17N5O5S
SMILES
CN1C(=O)C2=C(N=C1SC)N(C(=N2)N)C3C(C(C(CO3)O)O)O
InChI
InChI=1S/C12H17N5O5S/c1-16-9(21)5-8(15-12(16)23-2)17(11(13)14-5)10-7(20)6(19)4(18)3-22-10/h4,6-7,10,18-20H,3H2,1-2H3,(H2,13,14)
InChIKey
HCNZUFTYFCPWCS-UHFFFAOYSA-N
Compound name
8-amino-1-methyl-2-methylsulfanyl-9-(3,4,5-trihydroxyoxan-2-yl)purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.09503 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10231 178.7
[M+Na]+ 366.08425 190.1
[M-H]- 342.08775 179.4
[M+NH4]+ 361.12885 187.3
[M+K]+ 382.05819 185.4
[M+H-H2O]+ 326.09229 171.8
[M+HCOO]- 388.09323 187.2
[M+CH3COO]- 402.10888 187.9
[M+Na-2H]- 364.06970 176.9
[M]+ 343.09448 181.6
[M]- 343.09558 181.6
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.