CID 16197532

5'-t t g g g g t t-3'

Structural Information

Molecular Formula
C80H102N28O53P8
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C80H102N28O53P8/c1-29-13-101(77(118)97-65(29)110)49-5-33(109)41(147-49)17-140-163(125,126)156-35-7-51(103-15-31(3)67(112)99-79(103)120)149-43(35)19-142-166(131,132)158-37-9-53(105-25-85-57-61(105)89-73(81)93-69(57)114)152-46(37)22-144-168(135,136)160-39-11-55(107-27-87-59-63(107)91-75(83)95-71(59)116)154-48(39)24-146-169(137,138)161-40-12-56(108-28-88-60-64(108)92-76(84)96-72(60)117)153-47(40)23-145-167(133,134)159-38-10-54(106-26-86-58-62(106)90-74(82)94-70(58)115)151-45(38)21-143-165(129,130)157-36-8-52(104-16-32(4)68(113)100-80(104)121)150-44(36)20-141-164(127,128)155-34-6-50(148-42(34)18-139-162(122,123)124)102-14-30(2)66(111)98-78(102)119/h13-16,25-28,33-56,109H,5-12,17-24H2,1-4H3,(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,97,110,118)(H,98,111,119)(H,99,112,120)(H,100,113,121)(H2,122,123,124)(H3,81,89,93,114)(H3,82,90,94,115)(H3,83,91,95,116)(H3,84,92,96,117)
InChIKey
LIPPLJGKOHYXIV-UHFFFAOYSA-N
Compound name
[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-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2550.4048 Da
Monoisotopic Mass

-17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2551.4121 263.6
[M+Na]+ 2573.3940 271.4
[M-H]- 2549.3975 265.8
[M+NH4]+ 2568.4386 266.5
[M+K]+ 2589.3680 267.7
[M+H-H2O]+ 2533.4021 263.2
[M+HCOO]- 2595.4030 267.1
[M+CH3COO]- 2609.4187 268.2
[M+Na-2H]- 2571.3795 274.1
[M]+ 2550.4043 266.0
[M]- 2550.4053 266.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.