CID 16204580

C t g g g g t a* (phosphorothioate)

Structural Information

Molecular Formula
C79H100N32O43P8S7
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(=O)(O)O)N9C=CC(=NC9=O)N)N1C=C(C(=O)NC1=O)C)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=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C79H100N32O43P8S7/c1-29-13-105(78(120)102-67(29)113)50-7-33(149-156(125,163)133-15-39-31(112)5-48(140-39)107-24-88-56-61(81)86-23-87-62(56)107)41(142-50)17-135-159(128,166)151-35-9-52(108-25-89-57-63(108)94-73(82)98-69(57)115)145-44(35)20-137-161(130,168)153-37-11-54(110-27-91-59-65(110)96-75(84)100-71(59)117)147-46(37)22-139-162(131,169)154-38-12-55(111-28-92-60-66(111)97-76(85)101-72(60)118)146-45(38)21-138-160(129,167)152-36-10-53(109-26-90-58-64(109)95-74(83)99-70(58)116)144-43(36)19-136-158(127,165)150-34-8-51(106-14-30(2)68(114)103-79(106)121)143-42(34)18-134-157(126,164)148-32-6-49(104-4-3-47(80)93-77(104)119)141-40(32)16-132-155(122,123)124/h3-4,13-14,23-28,31-46,48-55,112H,5-12,15-22H2,1-2H3,(H,125,163)(H,126,164)(H,127,165)(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H2,80,93,119)(H2,81,86,87)(H,102,113,120)(H,103,114,121)(H2,122,123,124)(H3,82,94,98,115)(H3,83,95,99,116)(H3,84,96,100,117)(H3,85,97,101,118)
InChIKey
QETRDJNWHBKMMY-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-(6-aminopurin-9-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-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2656.2568 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2657.2641 280.5
[M+Na]+ 2679.2460 288.3
[M-H]- 2655.2495 281.4
[M+NH4]+ 2674.2906 283.4
[M+K]+ 2695.2200 284.7
[M+H-H2O]+ 2639.2541 281.3
[M+HCOO]- 2701.2550 283.7
[M+CH3COO]- 2715.2707 284.4
[M+Na-2H]- 2677.2315 287.8
[M]+ 2656.2563 287.8
[M]- 2656.2573 287.8
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.