CID 16204577

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

Structural Information

Molecular Formula
C79H101N29O45P8S7
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=CC(=NC1=O)N)O)S
InChI
InChI=1S/C79H101N29O45P8S7/c1-29-14-102(77(118)98-65(29)110)50-7-33(41(140-50)18-131-154(121,122)123)147-156(125,163)133-20-43-35(9-52(142-43)104-16-31(3)67(112)100-79(104)120)149-157(126,164)135-21-44-37(11-54(143-44)106-26-86-58-62(106)91-73(82)95-69(58)114)151-159(128,166)137-23-46-39(13-56(145-46)108-28-88-60-64(108)93-75(84)97-71(60)116)153-161(130,168)138-24-47-38(12-55(146-47)107-27-87-59-63(107)92-74(83)96-70(59)115)152-160(129,167)136-22-45-36(10-53(144-45)105-25-85-57-61(105)90-72(81)94-68(57)113)150-158(127,165)134-19-42-34(8-51(141-42)103-15-30(2)66(111)99-78(103)119)148-155(124,162)132-17-40-32(109)6-49(139-40)101-5-4-48(80)89-76(101)117/h4-5,14-16,25-28,32-47,49-56,109H,6-13,17-24H2,1-3H3,(H,124,162)(H,125,163)(H,126,164)(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H2,80,89,117)(H,98,110,118)(H,99,111,119)(H,100,112,120)(H2,121,122,123)(H3,81,90,94,113)(H3,82,91,95,114)(H3,83,92,96,115)(H3,84,93,97,116)
InChIKey
JCCDDHFGCQOIRT-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-(4-amino-2-oxopyrimidin-1-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

2647.245 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2648.2523 282.4
[M+Na]+ 2670.2342 291.3
[M-H]- 2646.2377 284.2
[M+NH4]+ 2665.2788 285.8
[M+K]+ 2686.2082 286.9
[M+H-H2O]+ 2630.2423 283.3
[M+HCOO]- 2692.2432 286.0
[M+CH3COO]- 2706.2589 286.7
[M+Na-2H]- 2668.2197 290.7
[M]+ 2647.2445 290.1
[M]- 2647.2455 290.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.