CID 16133561

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

Structural Information

Molecular Formula
C97H122N41O49P9S9
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=O)(OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9CO)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C97H122N41O49P9S9/c1-36-18-132(97(150)128-83(36)141)64-12-41(182-191(154,200)162-21-49-39(10-62(171-49)130-6-3-58(99)116-95(130)148)180-188(151,197)160-20-48-37(140)8-60(170-48)134-31-110-71-78(134)118-89(102)123-84(71)142)51(173-64)23-164-193(156,202)184-43-14-66(135-32-111-72-79(135)119-90(103)124-85(72)143)176-54(43)26-166-195(158,204)186-45-16-68(137-34-113-74-81(137)121-92(105)126-87(74)145)178-56(45)28-168-196(159,205)187-46-17-69(138-35-114-75-82(138)122-93(106)127-88(75)146)177-55(46)27-167-194(157,203)185-44-15-67(136-33-112-73-80(136)120-91(104)125-86(73)144)175-53(44)25-165-190(153,199)181-40-11-63(131-7-4-59(100)117-96(131)149)172-50(40)22-163-192(155,201)183-42-13-65(133-30-109-70-76(101)107-29-108-77(70)133)174-52(42)24-161-189(152,198)179-38-9-61(169-47(38)19-139)129-5-2-57(98)115-94(129)147/h2-7,18,29-35,37-56,60-69,139-140H,8-17,19-28H2,1H3,(H,151,197)(H,152,198)(H,153,199)(H,154,200)(H,155,201)(H,156,202)(H,157,203)(H,158,204)(H,159,205)(H2,98,115,147)(H2,99,116,148)(H2,100,117,149)(H2,101,107,108)(H,128,141,150)(H3,102,118,123,142)(H3,103,119,124,143)(H3,104,120,125,144)(H3,105,121,126,145)(H3,106,122,127,146)
InChIKey
XKUYYNNQPKGKON-UHFFFAOYSA-N
Compound name
1-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)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-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3211.344 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3212.3513 297.4
[M+Na]+ 3234.3332 300.3
[M-H]- 3210.3367 297.7
[M+NH4]+ 3229.3778 298.5
[M+K]+ 3250.3072 298.8
[M+H-H2O]+ 3194.3413 297.7
[M+HCOO]- 3256.3422 298.6
[M+CH3COO]- 3270.3579 298.9
[M+Na-2H]- 3232.3187 301.3
[M]+ 3211.3435 300.3
[M]- 3211.3445 300.3
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.