CID 3010371

(6r,7r)-2-hydroxy-6-(6-methylsulfanylpurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

Structural Information

Molecular Formula
C11H13N4O6PS
SMILES
CSC1=NC=NC2=C1N=CN2[C@H]3[C@@H](C4C(O3)COP(=O)(O4)O)O
InChI
InChI=1S/C11H13N4O6PS/c1-23-10-6-9(12-3-13-10)15(4-14-6)11-7(16)8-5(20-11)2-19-22(17,18)21-8/h3-5,7-8,11,16H,2H2,1H3,(H,17,18)/t5?,7-,8?,11-/m1/s1
InChIKey
YPVQMYOSLJXKFH-CQVXPMKFSA-N
Compound name
(6R,7R)-2-hydroxy-6-(6-methylsulfanylpurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.02933 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.03661 171.5
[M+Na]+ 383.01855 182.1
[M-H]- 359.02205 174.4
[M+NH4]+ 378.06315 182.2
[M+K]+ 398.99249 182.9
[M+H-H2O]+ 343.02659 163.7
[M+HCOO]- 405.02753 184.7
[M+CH3COO]- 419.04318 181.9
[M+Na-2H]- 381.00400 170.3
[M]+ 360.02878 177.3
[M]- 360.02988 177.3
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.