CID 16186587

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

Structural Information

Molecular Formula
C61H68N17O25P3
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)OP(=O)(O)OCC9C(CC(O9)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C61H68N17O25P3/c1-30-19-75(61(84)74-54(30)80)45-16-37(41(98-45)23-91-20-33-12-13-35(92-21-31-8-4-2-5-9-31)36(14-33)93-22-32-10-6-3-7-11-32)101-105(87,88)95-25-43-39(18-47(100-43)78-29-67-50-53(78)70-60(64)73-57(50)83)103-106(89,90)96-26-42-38(17-46(99-42)77-28-66-49-52(77)69-59(63)72-56(49)82)102-104(85,86)94-24-40-34(79)15-44(97-40)76-27-65-48-51(76)68-58(62)71-55(48)81/h2-14,19,27-29,34,37-47,79H,15-18,20-26H2,1H3,(H,85,86)(H,87,88)(H,89,90)(H,74,80,84)(H3,62,68,71,81)(H3,63,69,72,82)(H3,64,70,73,83)
InChIKey
BRGRPLDMSMOBJX-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-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

1531.3785 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1532.3858 247.5
[M+Na]+ 1554.3677 259.8
[M-H]- 1530.3712 245.5
[M+NH4]+ 1549.4123 251.3
[M+K]+ 1570.3417 256.7
[M+H-H2O]+ 1514.3758 239.7
[M+HCOO]- 1576.3767 252.0
[M+CH3COO]- 1590.3924 254.2
[M+Na-2H]- 1552.3532 243.7
[M]+ 1531.3780 263.7
[M]- 1531.3790 263.7
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.