CID 16204611

A* t g g g g a a* (phosphorothioate)

Structural Information

Molecular Formula
C80H99N37O40P8S7
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=O)(O)O)N4C=NC5=C(N=CN=C54)N)OP(=S)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=S)(O)OCC9C(CC(O9)N1C=NC2=C1N=C(NC2=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=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O)S
InChI
InChI=1S/C80H99N37O40P8S7/c1-29-10-110(80(124)109-71(29)119)47-3-31(40(144-47)13-137-161(130,168)152-32-4-48(145-39(32)12-135-158(125,126)127)112-23-95-55-62(82)89-20-92-65(55)112)151-160(129,167)139-15-42-34(6-50(147-42)114-25-97-57-67(114)101-76(84)105-72(57)120)155-163(132,170)141-17-44-36(8-52(149-44)116-27-99-59-69(116)103-78(86)107-74(59)122)157-165(134,172)142-18-45-37(9-53(150-45)117-28-100-60-70(117)104-79(87)108-75(60)123)156-164(133,171)140-16-43-35(7-51(148-43)115-26-98-58-68(115)102-77(85)106-73(58)121)154-162(131,169)138-14-41-33(5-49(146-41)113-24-96-56-63(83)90-21-93-66(56)113)153-159(128,166)136-11-38-30(118)2-46(143-38)111-22-94-54-61(81)88-19-91-64(54)111/h10,19-28,30-53,118H,2-9,11-18H2,1H3,(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H,133,171)(H,134,172)(H2,81,88,91)(H2,82,89,92)(H2,83,90,93)(H,109,119,124)(H2,125,126,127)(H3,84,101,105,120)(H3,85,102,106,121)(H3,86,103,107,122)(H3,87,104,108,123)
InChIKey
SUMIAZKMOAEGFE-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-[[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-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-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2689.2795 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2690.2868 280.5
[M+Na]+ 2712.2687 286.3
[M-H]- 2688.2722 280.2
[M+NH4]+ 2707.3133 282.5
[M+K]+ 2728.2427 283.8
[M+H-H2O]+ 2672.2768 281.2
[M+HCOO]- 2734.2777 282.9
[M+CH3COO]- 2748.2934 283.6
[M+Na-2H]- 2710.2542 285.9
[M]+ 2689.2790 286.6
[M]- 2689.2800 286.6
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.