CID 16186591

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

Structural Information

Molecular Formula
C81H92N27O37P5
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)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C81H92N27O37P5/c1-36-21-103(81(116)102-70(36)110)55-16-43(49(136-55)25-127-22-39-12-13-41(128-23-37-8-4-2-5-9-37)42(14-39)129-24-38-10-6-3-7-11-38)141-147(119,120)131-27-51-45(18-57(138-51)106-33-89-62-67(106)94-78(84)99-73(62)113)143-149(123,124)133-29-53-47(20-59(140-53)108-35-91-64-69(108)96-80(86)101-75(64)115)145-150(125,126)134-30-52-46(19-58(139-52)107-34-90-63-68(107)95-79(85)100-74(63)114)144-148(121,122)132-28-50-44(17-56(137-50)105-32-88-61-66(105)93-77(83)98-72(61)112)142-146(117,118)130-26-48-40(109)15-54(135-48)104-31-87-60-65(104)92-76(82)97-71(60)111/h2-14,21,31-35,40,43-59,109H,15-20,22-30H2,1H3,(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,102,110,116)(H3,82,92,97,111)(H3,83,93,98,112)(H3,84,94,99,113)(H3,85,95,100,114)(H3,86,96,101,115)
InChIKey
WAOZWKKWLLBFOH-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-[[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]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

2189.4836 Da
Monoisotopic Mass

-8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2190.4909 232.3
[M+Na]+ 2212.4728 243.0
[M-H]- 2188.4763 232.1
[M+NH4]+ 2207.5174 236.1
[M+K]+ 2228.4468 239.9
[M+H-H2O]+ 2172.4809 231.0
[M+HCOO]- 2234.4818 237.1
[M+CH3COO]- 2248.4975 239.0
[M+Na-2H]- 2210.4583 241.0
[M]+ 2189.4831 243.0
[M]- 2189.4841 243.0
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.