CID 16197514

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

Structural Information

Molecular Formula
C80H98N40O37P8S7
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=O)(OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C80H98N40O37P8S7/c81-62-54-67(94-17-89-62)113(22-99-54)46-1-30(121)38(143-46)9-136-159(128,166)152-32-3-48(115-24-101-56-64(83)91-19-96-69(56)115)145-40(32)11-138-161(130,168)153-34-5-50(117-26-103-58-66(85)93-21-98-71(58)117)147-42(34)13-139-163(132,170)155-35-6-51(118-27-104-59-72(118)107-78(86)110-75(59)122)149-44(35)15-141-165(134,172)157-37-8-53(120-29-106-61-74(120)109-80(88)112-77(61)124)150-45(37)16-142-164(133,171)156-36-7-52(119-28-105-60-73(119)108-79(87)111-76(60)123)148-43(36)14-140-162(131,169)154-33-4-49(116-25-102-57-65(84)92-20-97-70(57)116)146-41(33)12-137-160(129,167)151-31-2-47(144-39(31)10-135-158(125,126)127)114-23-100-55-63(82)90-18-95-68(55)114/h17-53,121H,1-16H2,(H,128,166)(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H,133,171)(H,134,172)(H2,81,89,94)(H2,82,90,95)(H2,83,91,96)(H2,84,92,97)(H2,85,93,98)(H2,125,126,127)(H3,86,107,110,122)(H3,87,108,111,123)(H3,88,109,112,124)
InChIKey
PCXYYWCFWBXNBL-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-(6-aminopurin-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-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-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

2682.2961 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2683.3034 281.5
[M+Na]+ 2705.2853 286.5
[M-H]- 2681.2888 280.9
[M+NH4]+ 2700.3299 283.2
[M+K]+ 2721.2593 284.5
[M+H-H2O]+ 2665.2934 282.2
[M+HCOO]- 2727.2943 283.6
[M+CH3COO]- 2741.3100 284.2
[M+Na-2H]- 2703.2708 286.2
[M]+ 2682.2956 287.1
[M]- 2682.2966 287.1
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.