CID 107986

2-methylthio-adenosine 5'-triphosphate

Structural Information

Molecular Formula
C11H18N5O13P3S
SMILES
CSC1=NC(=C2C(=N1)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
InChI
InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10?/m1/s1
InChIKey
XNOBOKJVOTYSJV-VTHZCTBJSA-N
Compound name
[[(2R,3S,4R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

267
References

746
Patents

552.98346 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.99074 208.9
[M+Na]+ 575.97268 216.2
[M-H]- 551.97618 204.2
[M+NH4]+ 571.01728 209.5
[M+K]+ 591.94662 210.9
[M+H-H2O]+ 535.98072 195.5
[M+HCOO]- 597.98166 212.0
[M+CH3COO]- 611.99731 237.1
[M+Na-2H]- 573.95813 201.8
[M]+ 552.98291 203.7
[M]- 552.98401 203.7
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.