CID 71588384

6-methoxy-9-{2-c-methyl-5-o-[(naphthalen-1-yloxy){[(2s)-1-oxo-1-{[(2-phenylethyl)sulfanyl]oxy}propan-2-yl]amino}phosphoryl]-beta-d-ribofuranosyl}-9h-purin-2-amine

Structural Information

Molecular Formula
C33H37N6O9PS
SMILES
C[C@@H](C(=O)OSCCC1=CC=CC=C1)NP(=O)(OC[C@@H]2[C@H]([C@@]([C@@H](O2)N3C=NC4=C3N=C(N=C4OC)N)(C)O)O)OC5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C33H37N6O9PS/c1-20(30(41)48-50-17-16-21-10-5-4-6-11-21)38-49(43,47-24-15-9-13-22-12-7-8-14-23(22)24)45-18-25-27(40)33(2,42)31(46-25)39-19-35-26-28(39)36-32(34)37-29(26)44-3/h4-15,19-20,25,27,31,40,42H,16-18H2,1-3H3,(H,38,43)(H2,34,36,37)/t20-,25+,27+,31+,33+,49?/m0/s1
InChIKey
WEYXDAOVZYUVRF-OMBYEXFESA-N
Compound name
2-phenylethylsulfanyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.208 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.21528 244.8
[M+Na]+ 747.19722 255.0
[M-H]- 723.20072 242.6
[M+NH4]+ 742.24182 248.2
[M+K]+ 763.17116 246.2
[M+H-H2O]+ 707.20526 227.9
[M+HCOO]- 769.20620 249.6
[M+CH3COO]- 783.22185 279.1
[M+Na-2H]- 745.18267 249.1
[M]+ 724.20745 268.5
[M]- 724.20855 268.5
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.