CID 16204655

5'-tggtgggcg-3'

Structural Information

Molecular Formula
C89H112N37O48P9S9
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)O)OP(=S)(O)OCC3C(CC(O3)N4C=NC5=C4N=C(NC5=O)N)OP(=S)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=S)(O)OCC9C(CC(O9)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)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/C89H112N37O48P9S9/c1-31-14-119(88(137)116-73(31)128)54-7-35(43(160-54)17-149-175(139,140)184)168-177(142,186)153-20-46-39(11-58(162-46)124-28-100-64-70(124)107-84(94)113-78(64)133)172-181(146,190)156-23-49-38(10-57(165-49)123-27-99-63-69(123)106-83(93)112-77(63)132)171-180(145,189)152-19-45-36(8-55(161-45)120-15-32(2)74(129)117-89(120)138)169-178(143,187)154-21-47-40(12-59(163-47)125-29-101-65-71(125)108-85(95)114-79(65)134)173-182(147,191)157-24-50-41(13-60(166-50)126-30-102-66-72(126)109-86(96)115-80(66)135)174-183(148,192)155-22-48-37(9-56(164-48)122-26-98-62-68(122)105-82(92)111-76(62)131)170-179(144,188)151-18-44-34(6-53(159-44)118-4-3-51(90)103-87(118)136)167-176(141,185)150-16-42-33(127)5-52(158-42)121-25-97-61-67(121)104-81(91)110-75(61)130/h3-4,14-15,25-30,33-50,52-60,127H,5-13,16-24H2,1-2H3,(H,141,185)(H,142,186)(H,143,187)(H,144,188)(H,145,189)(H,146,190)(H,147,191)(H,148,192)(H2,90,103,136)(H,116,128,137)(H,117,129,138)(H2,139,140,184)(H3,91,104,110,130)(H3,92,105,111,131)(H3,93,106,112,132)(H3,94,107,113,133)(H3,95,108,114,134)(H3,96,109,115,135)
InChIKey
FGSSMYXRXJPNOH-UHFFFAOYSA-N
Compound name
1-[4-[[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-[[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]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-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

3033.2585 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3034.2658 294.4
[M+Na]+ 3056.2477 298.4
[M-H]- 3032.2512 294.9
[M+NH4]+ 3051.2923 295.9
[M+K]+ 3072.2217 296.4
[M+H-H2O]+ 3016.2558 294.9
[M+HCOO]- 3078.2567 296.1
[M+CH3COO]- 3092.2724 296.5
[M+Na-2H]- 3054.2332 299.1
[M]+ 3033.2580 298.3
[M]- 3033.2590 298.3
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.