CID 477183

[1-[2',5'-bis-o-(tert-butyldimethylsilyl)-.beta.-d-ribofuranosyl]-3-n-(2-hydroxyethyl)thymine]-3'-spiro-5''-(4''-amino-1'',2''-oxathiole-2'',2''-dioxide)

Structural Information

Molecular Formula
C39H62N4O12SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCOC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2)[C@H]3[C@@H](C4([C@H](O3)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O4)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C39H62N4O12SSi2/c1-25(2)30(41-35(46)51-22-27-17-15-14-16-18-27)34(45)50-20-19-42-32(44)26(3)21-43(36(42)47)33-31(54-58(12,13)38(7,8)9)39(28(40)24-56(48,49)55-39)29(53-33)23-52-57(10,11)37(4,5)6/h14-18,21,24-25,29-31,33H,19-20,22-23,40H2,1-13H3,(H,41,46)/t29-,30+,31+,33-,39?/m1/s1
InChIKey
OBVFQIWBVVIYME-AQPDMMQJSA-N
Compound name
2-[3-[(6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

866.36237 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.36965 246.9
[M+Na]+ 889.35159 255.8
[M-H]- 865.35509 250.7
[M+NH4]+ 884.39619 251.4
[M+K]+ 905.32553 243.6
[M+H-H2O]+ 849.35963 232.8
[M+HCOO]- 911.36057 252.8
[M+CH3COO]- 925.37622 303.7
[M+Na-2H]- 887.33704 265.3
[M]+ 866.36182 270.9
[M]- 866.36292 270.9
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.