PubChemLite - A a a a a a, phosphorothioate (C60H73N30O23P5S5)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=O)(OC7CC(OC7COP(=S)(O)OC8CC(OC8CO)N9C=NC1=C(N=CN=C19)N)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)O

InChI

InChI=1S/C60H73N30O23P5S5/c61-49-43-55(73-13-67-49)85(19-79-43)37-1-25(92)32(104-37)8-98-114(93,119)110-27-3-39(87-21-81-45-51(63)69-15-75-57(45)87)106-34(27)10-100-116(95,121)112-29-5-41(89-23-83-47-53(65)71-17-77-59(47)89)108-36(29)12-102-118(97,123)113-30-6-42(90-24-84-48-54(66)72-18-78-60(48)90)107-35(30)11-101-117(96,122)111-28-4-40(88-22-82-46-52(64)70-16-76-58(46)88)105-33(28)9-99-115(94,120)109-26-2-38(103-31(26)7-91)86-20-80-44-50(62)68-14-74-56(44)86/h13-42,91-92H,1-12H2,(H,93,119)(H,94,120)(H,95,121)(H,96,122)(H,97,123)(H2,61,67,73)(H2,62,68,74)(H2,63,69,75)(H2,64,70,76)(H2,65,71,77)(H2,66,72,78)

InChIKey

DXFGIDYZSOSASU-UHFFFAOYSA-N

Compound name

5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)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-ol

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1897.2829	247.8
[M+Na]+	1919.2648	260.7
[M-H]-	1895.2683	244.7
[M+NH4]+	1914.3094	251.9
[M+K]+	1935.2388	257.3
[M+H-H2O]+	1879.2729	248.2
[M+HCOO]-	1941.2738	252.6
[M+CH3COO]-	1955.2895	254.2
[M+Na-2H]-	1917.2503	248.0
[M]+	1896.2751	265.0
[M]-	1896.2761	265.0

A a a a a a, phosphorothioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe