CID 16204602

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

Structural Information

Molecular Formula
C80H98N40O38P8S7
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=O)(OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(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)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C80H98N40O38P8S7/c81-61-53-65(93-17-89-61)113(21-97-53)45-1-29(121)37(144-45)9-137-160(129,167)153-31-3-47(115-23-99-55-63(83)91-19-95-67(55)115)146-39(31)11-139-163(132,170)155-33-5-49(117-25-101-57-69(117)105-77(85)109-73(57)122)149-42(33)14-141-165(134,172)157-35-7-51(119-27-103-59-71(119)107-79(87)111-75(59)124)151-44(35)16-143-166(135,173)158-36-8-52(120-28-104-60-72(120)108-80(88)112-76(60)125)150-43(36)15-142-164(133,171)156-34-6-50(118-26-102-58-70(118)106-78(86)110-74(58)123)148-41(34)13-140-162(131,169)154-32-4-48(116-24-100-56-64(84)92-20-96-68(56)116)147-40(32)12-138-161(130,168)152-30-2-46(145-38(30)10-136-159(126,127)128)114-22-98-54-62(82)90-18-94-66(54)114/h17-52,121H,1-16H2,(H,129,167)(H,130,168)(H,131,169)(H,132,170)(H,133,171)(H,134,172)(H,135,173)(H2,81,89,93)(H2,82,90,94)(H2,83,91,95)(H2,84,92,96)(H2,126,127,128)(H3,85,105,109,122)(H3,86,106,110,123)(H3,87,107,111,124)(H3,88,108,112,125)
InChIKey
SYTQJFCTBYFRLZ-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-(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

2698.2913 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2699.2986 282.6
[M+Na]+ 2721.2805 287.5
[M-H]- 2697.2840 282.1
[M+NH4]+ 2716.3251 284.3
[M+K]+ 2737.2545 285.6
[M+H-H2O]+ 2681.2886 283.3
[M+HCOO]- 2743.2895 284.7
[M+CH3COO]- 2757.3052 285.3
[M+Na-2H]- 2719.2660 287.3
[M]+ 2698.2908 288.1
[M]- 2698.2918 288.1
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.