PubChemLite - [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-[[3-[[5-(2-amino-6-oxo-1h-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2r)-2-octadecylhenicosyl] hydrogen phosphate (C99H153N27O37P6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCC3C(CC(O3)N4C=NC5=C4N=C(NC5=O)N)OP(=O)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=O)(O)OCC9C(CC(O9)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O

InChI

InChI=1S/C99H153N27O37P6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-60(37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-146-164(134,135)147-48-68-62(40-74(154-68)121-45-59(3)90(128)120-99(121)133)159-166(138,139)150-50-70-64(42-76(156-70)124-56-109-81-87(124)113-96(102)117-92(81)130)162-168(142,143)152-52-72-66(44-78(158-72)126-58-111-83-89(126)115-98(104)119-94(83)132)163-169(144,145)151-51-71-65(43-77(157-71)125-57-110-82-88(125)114-97(103)118-93(82)131)161-167(140,141)149-49-69-63(41-75(155-69)122-54-107-79-84(100)105-53-106-85(79)122)160-165(136,137)148-47-67-61(127)39-73(153-67)123-55-108-80-86(123)112-95(101)116-91(80)129/h45,53-58,60-78,127H,4-44,46-52H2,1-3H3,(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H2,100,105,106)(H,120,128,133)(H3,101,112,116,129)(H3,102,113,117,130)(H3,103,114,118,131)(H3,104,115,119,132)/t60-,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?/m1/s1

InChIKey

NIMCKFASCFVJEW-OQOAWCQYSA-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-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R)-2-octadecylhenicosyl] hydrogen phosphate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	2498.9419	280.2
[M+Na]+	2520.9238	289.3
[M-H]-	2496.9273	278.7
[M+NH4]+	2515.9684	282.3
[M+K]+	2536.8978	285.3
[M+H-H2O]+	2480.9319	277.0
[M+HCOO]-	2542.9328	282.3
[M+CH3COO]-	2556.9485	283.2
[M+Na-2H]-	2518.9093	286.2
[M]+	2497.9341	283.2
[M]-	2497.9351	283.2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe