CID 3037883

Mespurmp

Structural Information

Molecular Formula
C11H15N4O7PS
SMILES
CC1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
InChI
InChI=1S/C11H15N4O7PS/c1-4-13-9-6(10(24)14-4)12-3-15(9)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3,5,7-8,11,16-17H,2H2,1H3,(H,13,14,24)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
InChIKey
JZBDJXVVRLSRDO-IOSLPCCCSA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

67
Patents

378.03992 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.04720 181.8
[M+Na]+ 401.02914 188.9
[M+NH4]+ 396.07374 183.2
[M+K]+ 417.00308 191.7
[M-H]- 377.03264 178.5
[M+Na-2H]- 399.01459 179.5
[M]+ 378.03937 181.6
[M]- 378.04047 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

literature stripe

Patent stripe

patents stripe