CID 135541395

5'-dbb-d[tg]-3'

Structural Information

Molecular Formula
C41H44N7O13P
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COCC3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OP(=O)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)O
InChI
InChI=1S/C41H44N7O13P/c1-24-17-47(41(52)46-38(24)50)35-16-31(61-62(53,54)58-22-32-28(49)15-34(59-32)48-23-43-36-37(48)44-40(42)45-39(36)51)33(60-35)21-55-18-27-12-13-29(56-19-25-8-4-2-5-9-25)30(14-27)57-20-26-10-6-3-7-11-26/h2-14,17,23,28,31-35,49H,15-16,18-22H2,1H3,(H,53,54)(H,46,50,52)(H3,42,44,45,51)
InChIKey
OUBRMLGYDSQOPZ-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [2-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

873.2735 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.28078 251.9
[M+Na]+ 896.26272 261.1
[M-H]- 872.26622 248.2
[M+NH4]+ 891.30732 254.2
[M+K]+ 912.23666 254.9
[M+H-H2O]+ 856.27076 235.5
[M+HCOO]- 918.27170 255.4
[M+CH3COO]- 932.28735 258.7
[M+Na-2H]- 894.24817 249.2
[M]+ 873.27295 268.6
[M]- 873.27405 268.6
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.