CID 16186446

Gggggggg, phosphorothioate

Structural Information

Molecular Formula
C80H97N40O39P7S7
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)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(OC1CO)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=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C80H97N40O39P7S7/c81-73-97-57-49(65(123)105-73)89-17-113(57)41-1-25(122)34(146-41)10-138-160(131,167)154-27-3-43(115-19-91-51-59(115)99-75(83)107-67(51)125)148-36(27)12-140-162(133,169)156-29-5-45(117-21-93-53-61(117)101-77(85)109-69(53)127)150-38(29)14-142-164(135,171)158-31-7-47(119-23-95-55-63(119)103-79(87)111-71(55)129)152-40(31)16-144-166(137,173)159-32-8-48(120-24-96-56-64(120)104-80(88)112-72(56)130)151-39(32)15-143-165(136,172)157-30-6-46(118-22-94-54-62(118)102-78(86)110-70(54)128)149-37(30)13-141-163(134,170)155-28-4-44(116-20-92-52-60(116)100-76(84)108-68(52)126)147-35(28)11-139-161(132,168)153-26-2-42(145-33(26)9-121)114-18-90-50-58(114)98-74(82)106-66(50)124/h17-48,121-122H,1-16H2,(H,131,167)(H,132,168)(H,133,169)(H,134,170)(H,135,171)(H,136,172)(H,137,173)(H3,81,97,105,123)(H3,82,98,106,124)(H3,83,99,107,125)(H3,84,100,108,126)(H3,85,101,109,127)(H3,86,102,110,128)(H3,87,103,111,129)(H3,88,104,112,130)
InChIKey
FUQQINBZIOCDGW-UHFFFAOYSA-N
Compound name
2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2682.3044 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2683.3117 284.4
[M+Na]+ 2705.2936 289.3
[M-H]- 2681.2971 284.0
[M+NH4]+ 2700.3382 286.1
[M+K]+ 2721.2676 287.3
[M+H-H2O]+ 2665.3017 285.0
[M+HCOO]- 2727.3026 286.4
[M+CH3COO]- 2741.3183 287.0
[M+Na-2H]- 2703.2791 288.9
[M]+ 2682.3039 290.0
[M]- 2682.3049 290.0
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.