CID 16134244

5'-a-d[sp(gctccc)]-spa-d[spg]-3', phosphorothioate oligodeoxynucleotide

Structural Information

Molecular Formula
C116H140N36O43P8S8
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=O)(OC5C(N(CC(C5OC)N6C=NC7=C(N=CN=C76)N)C(C8=CC=CC=C8)C9=CC=CC=C9)CO)S)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(C(C(CN1C(C1=CC=CC=C1)C1=CC=CC=C1)N1C=NC2=C(N=CN=C21)N)OC)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C116H140N36O43P8S8/c1-57-39-148(116(162)141-107(57)155)89-37-71(78(186-89)49-179-199(166,207)191-70-36-88(145-31-27-83(120)136-115(145)161)185-77(70)48-178-201(168,209)193-72-38-90(152-56-132-94-106(152)138-111(124)140-109(94)157)187-79(72)50-180-203(170,211)194-99-64(42-153)146(95(58-16-8-4-9-17-58)59-18-10-5-11-19-59)40-62(97(99)171-2)149-53-129-91-101(121)125-51-127-103(91)149)192-200(167,208)177-47-76-69(35-87(184-76)144-30-26-82(119)135-114(144)160)190-198(165,206)176-46-75-68(34-86(183-75)143-29-25-81(118)134-113(143)159)189-197(164,205)175-45-74-67(33-85(182-74)142-28-24-80(117)133-112(142)158)188-196(163,204)173-43-65-100(195-202(169,210)174-44-73-66(154)32-84(181-73)151-55-131-93-105(151)137-110(123)139-108(93)156)98(172-3)63(150-54-130-92-102(122)126-52-128-104(92)150)41-147(65)96(60-20-12-6-13-21-60)61-22-14-7-15-23-61/h4-31,39,51-56,62-79,84-90,95-100,153-154H,32-38,40-50H2,1-3H3,(H,163,204)(H,164,205)(H,165,206)(H,166,207)(H,167,208)(H,168,209)(H,169,210)(H,170,211)(H2,117,133,158)(H2,118,134,159)(H2,119,135,160)(H2,120,136,161)(H2,121,125,127)(H2,122,126,128)(H,141,155,162)(H3,123,137,139,156)(H3,124,138,140,157)
InChIKey
WPNBZSIJPFEMMD-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-1-benzhydryl-2-(hydroxymethyl)-4-methoxypiperidin-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-1-benzhydryl-4-methoxypiperidin-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-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

1
References

0
Patents

3228.5542 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3229.5615 285.7
[M+Na]+ 3251.5434 291.1
[M-H]- 3227.5469 286.8
[M+NH4]+ 3246.5880 287.9
[M+K]+ 3267.5174 288.1
[M+H-H2O]+ 3211.5515 285.8
[M+HCOO]- 3273.5524 288.2
[M+CH3COO]- 3287.5681 288.7
[M+Na-2H]- 3249.5289 293.5
[M]+ 3228.5537 291.8
[M]- 3228.5547 291.8
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.