CID 3010373

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

Structural Information

Molecular Formula
C17H17N4O6PS
SMILES
C1C2C([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4SCC5=CC=CC=C5)O)OP(=O)(O1)O
InChI
InChI=1S/C17H17N4O6PS/c22-13-14-11(6-25-28(23,24)27-14)26-17(13)21-9-20-12-15(21)18-8-19-16(12)29-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22H,6-7H2,(H,23,24)/t11?,13-,14?,17-/m1/s1
InChIKey
FOZDVJOYCWZSGU-UBMISVEKSA-N
Compound name
(6R,7R)-6-(6-benzylsulfanylpurin-9-yl)-2-hydroxy-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

436.06064 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.06792 190.1
[M+Na]+ 459.04986 199.3
[M-H]- 435.05336 195.9
[M+NH4]+ 454.09446 197.2
[M+K]+ 475.02380 199.0
[M+H-H2O]+ 419.05790 180.6
[M+HCOO]- 481.05884 202.7
[M+CH3COO]- 495.07449 199.0
[M+Na-2H]- 457.03531 187.7
[M]+ 436.06009 195.0
[M]- 436.06119 195.0
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.