CID 6912810

[(2r,3s,4r,5r)-5-[2-(dibutylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphinic acid

Structural Information

Molecular Formula
C26H37N6O9PS
SMILES
CCCCN(CCCC)C1=NC2=C(C(=N1)OCCC3=CC=C(C=C3)[N+](=O)[O-])N=CN2[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=S)(O)O)O)O
InChI
InChI=1S/C26H37N6O9PS/c1-3-5-12-30(13-6-4-2)26-28-23-20(24(29-26)39-14-11-17-7-9-18(10-8-17)32(35)36)27-16-31(23)25-22(34)21(33)19(41-25)15-40-42(37,38)43/h7-10,16,19,21-22,25,33-34H,3-6,11-15H2,1-2H3,(H2,37,38,43)/t19-,21-,22-,25-/m1/s1
InChIKey
GMDFOHHXJAAZLX-PTGPVQHPSA-N
Compound name
(2R,3R,4S,5R)-2-[2-(dibutylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.208 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.21528 237.2
[M+Na]+ 663.19722 235.7
[M-H]- 639.20072 239.7
[M+NH4]+ 658.24182 233.2
[M+K]+ 679.17116 230.7
[M+H-H2O]+ 623.20526 230.3
[M+HCOO]- 685.20620 248.7
[M+CH3COO]- 699.22185 255.5
[M+Na-2H]- 661.18267 248.0
[M]+ 640.20745 242.4
[M]- 640.20855 242.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.