CID 16133577

S-dc(7) oligonucleotide phosphorothioate

Structural Information

Molecular Formula
C81H109N27O44P8S8
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C81H109N27O44P8S8/c82-55-1-10-100(73(111)91-55)64-19-37(110)47(137-64)29-128-153(120,161)146-39-21-66(102-12-3-57(84)93-75(102)113)139-49(39)31-130-155(122,163)148-41-23-68(104-14-5-59(86)95-77(104)115)141-51(41)33-132-157(124,165)150-43-25-70(106-16-7-61(88)97-79(106)117)143-53(43)35-134-159(126,167)152-45-27-72(108-18-9-63(90)99-81(108)119)144-54(45)36-135-160(127,168)151-44-26-71(107-17-8-62(89)98-80(107)118)142-52(44)34-133-158(125,166)149-42-24-69(105-15-6-60(87)96-78(105)116)140-50(42)32-131-156(123,164)147-40-22-67(103-13-4-58(85)94-76(103)114)138-48(40)30-129-154(121,162)145-38-20-65(136-46(38)28-109)101-11-2-56(83)92-74(101)112/h1-18,37-54,64-72,109-110H,19-36H2,(H,120,161)(H,121,162)(H,122,163)(H,123,164)(H,124,165)(H,125,166)(H,126,167)(H,127,168)(H2,82,91,111)(H2,83,92,112)(H2,84,93,113)(H2,85,94,114)(H2,86,95,115)(H2,87,96,116)(H2,88,97,117)(H2,89,98,118)(H2,90,99,119)
InChIKey
APJJSNASDLAACW-UHFFFAOYSA-N
Compound name
4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

2667.2788 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2668.2861 303.1
[M+Na]+ 2690.2680 313.4
[M-H]- 2666.2715 307.6
[M+NH4]+ 2685.3126 307.4
[M+K]+ 2706.2420 308.3
[M+H-H2O]+ 2650.2761 303.7
[M+HCOO]- 2712.2770 307.0
[M+CH3COO]- 2726.2927 307.2
[M+Na-2H]- 2688.2535 316.2
[M]+ 2667.2783 311.5
[M]- 2667.2793 311.5
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.