CID 16197415

5'-ttggggtspt-3'

Structural Information

Molecular Formula
C80H102N28O52P8S
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(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/C80H102N28O52P8S/c1-29-13-101(77(118)97-65(29)110)49-5-33(109)41(146-49)17-145-168(137,169)160-40-12-52(104-16-32(4)68(113)100-80(104)121)149-48(40)24-144-167(135,136)159-39-11-56(108-28-88-60-64(108)92-76(84)96-72(60)117)153-47(39)23-143-166(133,134)158-38-10-55(107-27-87-59-63(107)91-75(83)95-71(59)116)152-46(38)22-142-165(131,132)157-37-9-54(106-26-86-58-62(106)90-74(82)94-70(58)115)151-45(37)21-141-164(129,130)156-36-8-53(105-25-85-57-61(105)89-73(81)93-69(57)114)150-44(36)20-140-163(127,128)155-35-7-51(103-15-31(3)67(112)99-79(103)120)148-43(35)19-139-162(125,126)154-34-6-50(147-42(34)18-138-161(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,137,169)(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
JQQDZDKUEVHVGS-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]phosphinothioyl]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

1
References

0
Patents

2566.3818 Da
Monoisotopic Mass

-15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2567.3891 265.8
[M+Na]+ 2589.3710 274.2
[M-H]- 2565.3745 268.1
[M+NH4]+ 2584.4156 268.9
[M+K]+ 2605.3450 270.1
[M+H-H2O]+ 2549.3791 265.6
[M+HCOO]- 2611.3800 269.5
[M+CH3COO]- 2625.3957 270.5
[M+Na-2H]- 2587.3565 276.3
[M]+ 2566.3813 269.2
[M]- 2566.3823 269.2
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.