CID 16204646

5'-attgggcg-3'

Structural Information

Molecular Formula
C79H100N32O42P8S8
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)O)N5C=NC6=C(N=CN=C65)N)N7C=C(C(=O)NC7=O)C)OP(=S)(O)OCC8C(CC(O8)N9C=NC1=C9N=C(NC1=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)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)S
InChI
InChI=1S/C79H100N32O42P8S8/c1-29-13-105(78(120)102-67(29)113)50-7-33(43(142-50)19-135-158(127,166)150-35-9-52(143-40(35)16-131-154(122,123)162)107-24-88-56-61(81)86-23-87-62(56)107)148-156(125,164)134-18-42-34(8-51(141-42)106-14-30(2)68(114)103-79(106)121)149-157(126,165)136-20-44-37(11-54(144-44)110-27-91-59-65(110)96-75(84)100-71(59)117)152-160(129,168)138-22-46-38(12-55(146-46)111-28-92-60-66(111)97-76(85)101-72(60)118)153-161(130,169)137-21-45-36(10-53(145-45)109-26-90-58-64(109)95-74(83)99-70(58)116)151-159(128,167)133-17-41-32(6-49(140-41)104-4-3-47(80)93-77(104)119)147-155(124,163)132-15-39-31(112)5-48(139-39)108-25-89-57-63(108)94-73(82)98-69(57)115/h3-4,13-14,23-28,31-46,48-55,112H,5-12,15-22H2,1-2H3,(H,124,163)(H,125,164)(H,126,165)(H,127,166)(H,128,167)(H,129,168)(H,130,169)(H2,80,93,119)(H2,81,86,87)(H,102,113,120)(H,103,114,121)(H2,122,123,162)(H3,82,94,98,115)(H3,83,95,99,116)(H3,84,96,100,117)(H3,85,97,101,118)
InChIKey
MUZDQLSCUZZLTP-UHFFFAOYSA-N
Compound name
1-[4-[[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-(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]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[2-[[[5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2672.234 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2673.2413 283.5
[M+Na]+ 2695.2232 291.0
[M-H]- 2671.2267 284.4
[M+NH4]+ 2690.2678 286.3
[M+K]+ 2711.1972 287.5
[M+H-H2O]+ 2655.2313 284.5
[M+HCOO]- 2717.2322 286.6
[M+CH3COO]- 2731.2479 287.2
[M+Na-2H]- 2693.2087 290.2
[M]+ 2672.2335 290.9
[M]- 2672.2345 290.9
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.