CID 16204650

5'-tgtgggag-3'

Structural Information

Molecular Formula
C80H100N34O42P8S8
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=C(C(=O)NC7=O)C)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=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C80H100N34O42P8S8/c1-28-11-107(79(123)105-67(28)116)47-4-31(39(143-47)14-134-157(125,126)165)150-159(128,167)138-17-42-34(7-50(146-42)111-24-91-56-63(111)96-75(83)101-70(56)119)153-161(130,169)136-15-40-32(5-48(144-40)108-12-29(2)68(117)106-80(108)124)151-160(129,168)139-18-43-35(8-51(147-43)112-25-92-57-64(112)97-76(84)102-71(57)120)155-163(132,171)141-20-45-37(10-53(149-45)114-27-94-59-66(114)99-78(86)104-73(59)122)156-164(133,172)140-19-44-36(9-52(148-44)113-26-93-58-65(113)98-77(85)103-72(58)121)154-162(131,170)137-16-41-33(6-49(145-41)109-22-89-54-60(81)87-21-88-61(54)109)152-158(127,166)135-13-38-30(115)3-46(142-38)110-23-90-55-62(110)95-74(82)100-69(55)118/h11-12,21-27,30-53,115H,3-10,13-20H2,1-2H3,(H,127,166)(H,128,167)(H,129,168)(H,130,169)(H,131,170)(H,132,171)(H,133,172)(H2,81,87,88)(H,105,116,123)(H,106,117,124)(H2,125,126,165)(H3,82,95,100,118)(H3,83,96,101,119)(H3,84,97,102,120)(H3,85,98,103,121)(H3,86,99,104,122)
InChIKey
LKOIEPHZCNARKL-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-(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-methyl-2,4-dioxopyrimidin-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

2712.24 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2713.2473 284.0
[M+Na]+ 2735.2292 290.4
[M-H]- 2711.2327 284.4
[M+NH4]+ 2730.2738 286.3
[M+K]+ 2751.2032 287.5
[M+H-H2O]+ 2695.2373 284.9
[M+HCOO]- 2757.2382 286.7
[M+CH3COO]- 2771.2539 287.2
[M+Na-2H]- 2733.2147 289.8
[M]+ 2712.2395 290.5
[M]- 2712.2405 290.5
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.