CID 16204648

5'-agtgggag-3'

Structural Information

Molecular Formula
C80H99N37O40P8S8
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)O)N5C=NC6=C(N=CN=C65)N)N7C=NC8=C7N=C(NC8=O)N)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=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C80H99N37O40P8S8/c1-28-10-110(80(125)109-69(28)119)46-3-30(39(144-46)13-137-162(131,170)154-33-6-49(114-24-95-56-65(114)100-76(84)105-71(56)121)148-42(33)16-140-161(130,169)152-31-4-47(145-38(31)12-135-158(126,127)166)111-21-92-53-60(81)88-19-90-62(53)111)151-160(129,168)139-15-41-34(7-50(147-41)115-25-96-57-66(115)101-77(85)106-72(57)122)156-164(133,172)142-18-44-36(9-52(150-44)117-27-98-59-68(117)103-79(87)108-74(59)124)157-165(134,173)141-17-43-35(8-51(149-43)116-26-97-58-67(116)102-78(86)107-73(58)123)155-163(132,171)138-14-40-32(5-48(146-40)112-22-93-54-61(82)89-20-91-63(54)112)153-159(128,167)136-11-37-29(118)2-45(143-37)113-23-94-55-64(113)99-75(83)104-70(55)120/h10,19-27,29-52,118H,2-9,11-18H2,1H3,(H,128,167)(H,129,168)(H,130,169)(H,131,170)(H,132,171)(H,133,172)(H,134,173)(H2,81,88,90)(H2,82,89,91)(H,109,119,125)(H2,126,127,166)(H3,83,99,104,120)(H3,84,100,105,121)(H3,85,101,106,122)(H3,86,102,107,123)(H3,87,103,108,124)
InChIKey
AWBBIWGYCJDUCM-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-[[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-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2721.2517 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2722.2590 284.9
[M+Na]+ 2744.2409 290.3
[M-H]- 2720.2444 284.8
[M+NH4]+ 2739.2855 286.8
[M+K]+ 2760.2149 287.9
[M+H-H2O]+ 2704.2490 285.6
[M+HCOO]- 2766.2499 287.1
[M+CH3COO]- 2780.2656 287.7
[M+Na-2H]- 2742.2264 289.8
[M]+ 2721.2512 290.7
[M]- 2721.2522 290.7
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.