CID 16204575

5'-d[ttggggtg]-3', (phosphorothioate)

Structural Information

Molecular Formula
C80H101N31O45P8S7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=S)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=S)(O)OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=S)(O)OCC8C(CC(O8)N9C=NC1=C9N=C(NC1=O)N)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=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C80H101N31O45P8S7/c1-28-12-104(78(121)101-65(28)113)48-5-32(40(143-48)16-134-157(124,125)126)150-159(128,166)136-18-42-34(7-50(145-42)106-14-30(3)67(115)103-80(106)123)152-160(129,167)138-19-43-36(9-52(146-43)109-25-88-57-62(109)93-75(83)98-70(57)118)154-162(131,169)140-21-45-38(11-54(148-45)111-27-90-59-64(111)95-77(85)100-72(59)120)156-164(133,171)141-22-46-37(10-53(149-46)110-26-89-58-63(110)94-76(84)99-71(58)119)155-163(132,170)139-20-44-35(8-51(147-44)108-24-87-56-61(108)92-74(82)97-69(56)117)153-161(130,168)137-17-41-33(6-49(144-41)105-13-29(2)66(114)102-79(105)122)151-158(127,165)135-15-39-31(112)4-47(142-39)107-23-86-55-60(107)91-73(81)96-68(55)116/h12-14,23-27,31-54,112H,4-11,15-22H2,1-3H3,(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H,133,171)(H,101,113,121)(H,102,114,122)(H,103,115,123)(H2,124,125,126)(H3,81,91,96,116)(H3,82,92,97,117)(H3,83,93,98,118)(H3,84,94,99,119)(H3,85,95,100,120)
InChIKey
GITQMWVUVKUCEB-UHFFFAOYSA-N
Compound name
[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-[[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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2687.2515 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2688.2588 281.5
[M+Na]+ 2710.2407 289.2
[M-H]- 2686.2442 282.6
[M+NH4]+ 2705.2853 284.4
[M+K]+ 2726.2147 285.5
[M+H-H2O]+ 2670.2488 282.4
[M+HCOO]- 2732.2497 284.7
[M+CH3COO]- 2746.2654 285.3
[M+Na-2H]- 2708.2262 288.7
[M]+ 2687.2510 288.5
[M]- 2687.2520 288.5
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.