CID 16186447

A a a a a a a a a, phosphorothioate

Structural Information

Molecular Formula
C90H109N45O35P8S8
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(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)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)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/C90H109N45O35P8S8/c91-73-64-82(109-19-100-73)127(28-118-64)55-1-37(137)47(155-55)11-146-171(138,179)164-39-3-57(129-30-120-66-75(93)102-21-111-84(66)129)157-49(39)13-148-173(140,181)166-41-5-59(131-32-122-68-77(95)104-23-113-86(68)131)159-51(41)15-150-175(142,183)168-43-7-61(133-34-124-70-79(97)106-25-115-88(70)133)161-53(43)17-152-177(144,185)170-45-9-63(135-36-126-72-81(99)108-27-117-90(72)135)162-54(45)18-153-178(145,186)169-44-8-62(134-35-125-71-80(98)107-26-116-89(71)134)160-52(44)16-151-176(143,184)167-42-6-60(132-33-123-69-78(96)105-24-114-87(69)132)158-50(42)14-149-174(141,182)165-40-4-58(130-31-121-67-76(94)103-22-112-85(67)130)156-48(40)12-147-172(139,180)163-38-2-56(154-46(38)10-136)128-29-119-65-74(92)101-20-110-83(65)128/h19-63,136-137H,1-18H2,(H,138,179)(H,139,180)(H,140,181)(H,141,182)(H,142,183)(H,143,184)(H,144,185)(H,145,186)(H2,91,100,109)(H2,92,101,110)(H2,93,102,111)(H2,94,103,112)(H2,95,104,113)(H2,96,105,114)(H2,97,106,115)(H2,98,107,116)(H2,99,108,117)
InChIKey
RTOZPSGNLLAVNJ-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-[[[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-hydroxyphosphinothioyl]oxymethyl]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-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2883.38 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2884.3873 289.8
[M+Na]+ 2906.3692 292.8
[M-H]- 2882.3727 289.4
[M+NH4]+ 2901.4138 290.9
[M+K]+ 2922.3432 291.6
[M+H-H2O]+ 2866.3773 290.4
[M+HCOO]- 2928.3782 291.2
[M+CH3COO]- 2942.3939 291.7
[M+Na-2H]- 2904.3547 293.1
[M]+ 2883.3795 293.6
[M]- 2883.3805 293.6
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.