CID 11779374

5'-methylthioformycin

Structural Information

Molecular Formula
C11H15N5O3S
SMILES
CSC[C@@H]1[C@H]([C@H]([C@@H](O1)C2=C3C(=NN2)C(=NC=N3)N)O)O
InChI
InChI=1S/C11H15N5O3S/c1-20-2-4-8(17)9(18)10(19-4)6-5-7(16-15-6)11(12)14-3-13-5/h3-4,8-10,17-18H,2H2,1H3,(H,15,16)(H2,12,13,14)/t4-,8-,9-,10+/m1/s1
InChIKey
MKHSXTZLSSHHQZ-LFAOKBQASA-N
Compound name
(2S,3R,4S,5S)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

297.08957 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.096846 164.6
[M+Na]+ 320.078788 175.5
[M-H]- 296.082294 165.4
[M+NH4]+ 315.123393 176.9
[M+K]+ 336.052728 170.9
[M+H-H2O]+ 280.086830 158.4
[M+HCOO]- 342.087771 175.8
[M+CH3COO]- 356.103421 174.9
[M+Na-2H]- 318.064236 163.4
[M]+ 297.08902142 166.3
[M]- 297.09011858 166.3
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.