CID 486216

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

Structural Information

Molecular Formula
C27H49N3O9SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCO)[C@H]2[C@@H](C3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C27H49N3O9SSi2/c1-18-15-30(24(33)29(22(18)32)13-12-14-31)23-21(38-42(10,11)26(5,6)7)27(19(28)17-40(34,35)39-27)20(37-23)16-36-41(8,9)25(2,3)4/h15,17,20-21,23,31H,12-14,16,28H2,1-11H3/t20-,21+,23-,27?/m1/s1
InChIKey
KQEYNZWYFCBEOF-HEXPWKSXSA-N
Compound name
1-[(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]-3-(3-hydroxypropyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

647.2728 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.28008 238.5
[M+Na]+ 670.26202 243.5
[M-H]- 646.26552 244.4
[M+NH4]+ 665.30662 243.4
[M+K]+ 686.23596 245.6
[M+H-H2O]+ 630.27006 236.9
[M+HCOO]- 692.27100 242.2
[M+CH3COO]- 706.28665 261.6
[M+Na-2H]- 668.24747 243.2
[M]+ 647.27225 251.0
[M]- 647.27335 251.0
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.