CID 16204653

5'-ttttgggcg-3'

Structural Information

Molecular Formula
C89H114N31O50P9S9
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)O)OP(=S)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=S)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)OP(=S)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=S)(O)OCC9C(CC(O9)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C89H114N31O50P9S9/c1-33-16-113(86(131)108-73(33)122)58-9-39(47(156-58)21-145-171(135,136)180)164-173(138,182)148-23-49-40(10-59(157-49)114-17-34(2)74(123)109-87(114)132)165-174(139,183)149-24-50-41(11-60(158-50)115-18-35(3)75(124)110-88(115)133)166-175(140,184)150-25-51-42(12-61(159-51)116-19-36(4)76(125)111-89(116)134)167-176(141,185)151-26-52-44(14-63(160-52)119-31-97-67-71(119)102-83(93)106-79(67)128)169-178(143,187)153-28-54-45(15-64(162-54)120-32-98-68-72(120)103-84(94)107-80(68)129)170-179(144,188)152-27-53-43(13-62(161-53)118-30-96-66-70(118)101-82(92)105-78(66)127)168-177(142,186)147-22-48-38(8-57(155-48)112-6-5-55(90)99-85(112)130)163-172(137,181)146-20-46-37(121)7-56(154-46)117-29-95-65-69(117)100-81(91)104-77(65)126/h5-6,16-19,29-32,37-54,56-64,121H,7-15,20-28H2,1-4H3,(H,137,181)(H,138,182)(H,139,183)(H,140,184)(H,141,185)(H,142,186)(H,143,187)(H,144,188)(H2,90,99,130)(H,108,122,131)(H,109,123,132)(H,110,124,133)(H,111,125,134)(H2,135,136,180)(H3,91,100,104,126)(H3,92,101,105,127)(H3,93,102,106,128)(H3,94,103,107,129)
InChIKey
PFLLMYJEVRZRMN-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[3-[[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-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2983.2456 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2984.2529 292.5
[M+Na]+ 3006.2348 298.1
[M-H]- 2982.2383 293.8
[M+NH4]+ 3001.2794 294.7
[M+K]+ 3022.2088 295.1
[M+H-H2O]+ 2966.2429 293.1
[M+HCOO]- 3028.2438 294.9
[M+CH3COO]- 3042.2595 295.3
[M+Na-2H]- 3004.2203 298.9
[M]+ 2983.2451 297.5
[M]- 2983.2461 297.5
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.