CID 16204582

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

Structural Information

Molecular Formula
C80H98N40O40P8S7
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=C1N=C(NC2=O)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=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C80H98N40O40P8S7/c81-59-51-61(91-17-89-59)113(19-93-51)43-1-27(121)35(146-43)9-139-162(131,169)155-29-3-45(115-21-95-53-63(115)101-75(83)107-69(53)122)148-37(29)11-141-164(133,171)157-31-5-47(117-23-97-55-65(117)103-77(85)109-71(55)124)150-39(31)13-143-166(135,173)159-33-7-49(119-25-99-57-67(119)105-79(87)111-73(57)126)152-41(33)15-145-168(137,175)160-34-8-50(120-26-100-58-68(120)106-80(88)112-74(58)127)153-42(34)16-144-167(136,174)158-32-6-48(118-24-98-56-66(118)104-78(86)110-72(56)125)151-40(32)14-142-165(134,172)156-30-4-46(116-22-96-54-64(116)102-76(84)108-70(54)123)149-38(30)12-140-163(132,170)154-28-2-44(147-36(28)10-138-161(128,129)130)114-20-94-52-60(82)90-18-92-62(52)114/h17-50,121H,1-16H2,(H,131,169)(H,132,170)(H,133,171)(H,134,172)(H,135,173)(H,136,174)(H,137,175)(H2,81,89,91)(H2,82,90,92)(H2,128,129,130)(H3,83,101,107,122)(H3,84,102,108,123)(H3,85,103,109,124)(H3,86,104,110,125)(H3,87,105,111,126)(H3,88,106,112,127)
InChIKey
TUOCPNIVZGLBHO-UHFFFAOYSA-N
Compound name
[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-(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-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]oxyoxolan-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

1
References

0
Patents

2730.281 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2731.2883 285.0
[M+Na]+ 2753.2702 289.7
[M-H]- 2729.2737 284.6
[M+NH4]+ 2748.3148 286.6
[M+K]+ 2769.2442 287.7
[M+H-H2O]+ 2713.2783 285.6
[M+HCOO]- 2775.2792 287.0
[M+CH3COO]- 2789.2949 287.5
[M+Na-2H]- 2751.2557 289.7
[M]+ 2730.2805 290.1
[M]- 2730.2815 290.1
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.