CID 16072348

[[5-(6-aminopurin-9-yl)-3-[[[5-(6-aminopurin-9-yl)-3-[[[5-(6-aminopurin-9-yl)-3-[[[5-(6-aminopurin-9-yl)-3-[[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

Structural Information

Molecular Formula
C60H79N30O46P11
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OC4CC(OC4COP(=O)(O)OP(=O)(O)OC5CC(OC5COP(=O)(O)OP(=O)(O)OC6CC(OC6COP(=O)(O)OP(=O)(O)OC7CC(OC7COP(=O)(O)OP(=O)(O)OC8CC(OC8COP(=O)(O)O)N9C=NC1=C(N=CN=C19)N)N1C=NC2=C(N=CN=C21)N)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/C60H79N30O46P11/c61-49-43-55(73-13-67-49)85(19-79-43)37-1-25(91)31(121-37)7-116-138(95,96)132-144(107,108)128-27-3-39(87-21-81-45-51(63)69-15-75-57(45)87)123-33(27)9-118-140(99,100)134-146(111,112)130-29-5-41(89-23-83-47-53(65)71-17-77-59(47)89)125-35(29)11-120-142(103,104)136-147(113,114)131-30-6-42(90-24-84-48-54(66)72-18-78-60(48)90)126-36(30)12-119-141(101,102)135-145(109,110)129-28-4-40(88-22-82-46-52(64)70-16-76-58(46)88)124-34(28)10-117-139(97,98)133-143(105,106)127-26-2-38(122-32(26)8-115-137(92,93)94)86-20-80-44-50(62)68-14-74-56(44)86/h13-42,91H,1-12H2,(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H2,61,67,73)(H2,62,68,74)(H2,63,69,75)(H2,64,70,76)(H2,65,71,77)(H2,66,72,78)(H2,92,93,94)
InChIKey
CIKYEARZXDCQQA-UHFFFAOYSA-N
Compound name
[[5-(6-aminopurin-9-yl)-3-[[[5-(6-aminopurin-9-yl)-3-[[[5-(6-aminopurin-9-yl)-3-[[[5-(6-aminopurin-9-yl)-3-[[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2296.1877 Da
Monoisotopic Mass

-16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2297.1950 260.5
[M+Na]+ 2319.1769 268.1
[M-H]- 2295.1804 260.2
[M+NH4]+ 2314.2215 262.6
[M+K]+ 2335.1509 264.9
[M+H-H2O]+ 2279.1850 259.7
[M+HCOO]- 2341.1859 263.3
[M+CH3COO]- 2355.2016 264.6
[M+Na-2H]- 2317.1624 268.5
[M]+ 2296.1872 259.8
[M]- 2296.1882 259.8
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.