CID 16204649

5'-tgcgggcg-3'

Structural Information

Molecular Formula
C78H99N33O42P8S8
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=CC(=NC7=O)N)OP(=S)(O)OCC8C(CC(O8)N9C=NC1=C9N=C(NC1=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/C78H99N33O42P8S8/c1-28-14-106(78(121)103-65(28)113)50-9-32(38(142-50)16-131-154(122,123)162)149-157(126,165)136-20-42-33(10-51(144-42)108-24-87-56-61(108)94-72(82)99-67(56)115)150-159(128,167)134-18-40-31(8-49(141-40)105-5-3-46(80)92-77(105)120)148-156(125,164)135-19-41-35(12-53(143-41)110-26-89-58-63(110)96-74(84)101-69(58)117)152-160(129,168)138-22-44-36(13-54(146-44)111-27-90-59-64(111)97-75(85)102-70(59)118)153-161(130,169)137-21-43-34(11-52(145-43)109-25-88-57-62(109)95-73(83)100-68(57)116)151-158(127,166)133-17-39-30(7-48(140-39)104-4-2-45(79)91-76(104)119)147-155(124,163)132-15-37-29(112)6-47(139-37)107-23-86-55-60(107)93-71(81)98-66(55)114/h2-5,14,23-27,29-44,47-54,112H,6-13,15-22H2,1H3,(H,124,163)(H,125,164)(H,126,165)(H,127,166)(H,128,167)(H,129,168)(H,130,169)(H2,79,91,119)(H2,80,92,120)(H,103,113,121)(H2,122,123,162)(H3,81,93,98,114)(H3,82,94,99,115)(H3,83,95,100,116)(H3,84,96,101,117)(H3,85,97,102,118)
InChIKey
NFLRSKQAGPTMLR-UHFFFAOYSA-N
Compound name
1-[4-[[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-(4-amino-2-oxopyrimidin-1-yl)oxolan-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

2673.2292 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2674.2365 286.0
[M+Na]+ 2696.2184 293.2
[M-H]- 2672.2219 286.8
[M+NH4]+ 2691.2630 288.7
[M+K]+ 2712.1924 289.9
[M+H-H2O]+ 2656.2265 286.8
[M+HCOO]- 2718.2274 288.9
[M+CH3COO]- 2732.2431 289.4
[M+Na-2H]- 2694.2039 292.7
[M]+ 2673.2287 293.0
[M]- 2673.2297 293.0
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.