CID 16133570

5'-d[ttggggttgggg]-3' phosphorothioate oligonucleotide

Structural Information

Molecular Formula
C120H149N48O63P11S11
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)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(=S)(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=C(C(=O)NC1=O)C)OP(=S)(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(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C120H149N48O63P11S11/c1-41-17-157(117(183)153-97(41)171)70-6-46(57(21-169)209-70)221-233(188,244)199-23-59-47(7-71(211-59)158-18-42(2)98(172)154-118(158)184)223-235(190,246)202-27-63-52(12-76(215-63)164-36-132-84-92(164)140-112(124)148-104(84)178)227-240(195,251)207-31-67-56(16-80(219-67)168-40-136-88-96(168)144-116(128)152-108(88)182)231-242(197,253)208-32-68-55(15-79(220-68)167-39-135-87-95(167)143-115(127)151-107(87)181)230-241(196,252)205-29-65-51(11-75(217-65)163-35-131-83-91(163)139-111(123)147-103(83)177)226-237(192,248)201-25-61-48(8-72(213-61)159-19-43(3)99(173)155-119(159)185)222-234(189,245)200-24-60-49(9-73(212-60)160-20-44(4)100(174)156-120(160)186)224-236(191,247)203-28-64-53(13-77(216-64)165-37-133-85-93(165)141-113(125)149-105(85)179)228-239(194,250)206-30-66-54(14-78(218-66)166-38-134-86-94(166)142-114(126)150-106(86)180)229-238(193,249)204-26-62-50(10-74(214-62)162-34-130-82-90(162)138-110(122)146-102(82)176)225-232(187,243)198-22-58-45(170)5-69(210-58)161-33-129-81-89(161)137-109(121)145-101(81)175/h17-20,33-40,45-80,169-170H,5-16,21-32H2,1-4H3,(H,187,243)(H,188,244)(H,189,245)(H,190,246)(H,191,247)(H,192,248)(H,193,249)(H,194,250)(H,195,251)(H,196,252)(H,197,253)(H,153,171,183)(H,154,172,184)(H,155,173,185)(H,156,174,186)(H3,121,137,145,175)(H3,122,138,146,176)(H3,123,139,147,177)(H3,124,140,148,178)(H3,125,141,149,179)(H3,126,142,150,180)(H3,127,143,151,181)(H3,128,144,152,182)
InChIKey
GLLPKPBZJYBZQW-UHFFFAOYSA-N
Compound name
1-[4-[[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-[[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-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]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]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3962.3972 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3963.4045 309.3
[M+Na]+ 3985.3864 309.8
[M-H]- 3961.3899 309.4
[M+NH4]+ 3980.4310 309.5
[M+K]+ 4001.3604 309.5
[M+H-H2O]+ 3945.3945 309.3
[M+HCOO]- 4007.3954 309.5
[M+CH3COO]- 4021.4111 309.5
[M+Na-2H]- 3983.3719 310.0
[M]+ 3962.3967 309.8
[M]- 3962.3977 309.8
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.