CID 16204645

5'-gcgggcg-3'

Structural Information

Molecular Formula
C68H86N31O36P7S7
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)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)O)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=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=CC(=NC1=O)N)O
InChI
InChI=1S/C68H86N31O36P7S7/c69-38-1-3-93(67(106)81-38)41-6-25(130-137(110,144)117-12-31-24(100)5-40(123-31)95-19-76-47-52(95)83-62(71)88-57(47)101)33(124-41)14-119-140(113,147)133-28-9-44(97-21-78-49-54(97)85-64(73)90-59(49)103)128-36(28)17-121-142(115,149)135-30-11-46(99-23-80-51-56(99)87-66(75)92-61(51)105)129-37(30)18-122-141(114,148)134-29-10-45(98-22-79-50-55(98)86-65(74)91-60(50)104)127-35(29)16-120-138(111,145)131-26-7-42(94-4-2-39(70)82-68(94)107)125-34(26)15-118-139(112,146)132-27-8-43(126-32(27)13-116-136(108,109)143)96-20-77-48-53(96)84-63(72)89-58(48)102/h1-4,19-37,40-46,100H,5-18H2,(H,110,144)(H,111,145)(H,112,146)(H,113,147)(H,114,148)(H,115,149)(H2,69,81,106)(H2,70,82,107)(H2,108,109,143)(H3,71,83,88,101)(H3,72,84,89,102)(H3,73,85,90,103)(H3,74,86,91,104)(H3,75,87,92,105)
InChIKey
SYRRQUYEWHIYIG-UHFFFAOYSA-N
Compound name
2-amino-9-[5-[[[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-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2353.206 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2354.2133 280.0
[M+Na]+ 2376.1952 290.0
[M-H]- 2352.1987 280.4
[M+NH4]+ 2371.2398 283.5
[M+K]+ 2392.1692 285.9
[M+H-H2O]+ 2336.2033 280.8
[M+HCOO]- 2398.2042 283.7
[M+CH3COO]- 2412.2199 284.4
[M+Na-2H]- 2374.1807 286.3
[M]+ 2353.2055 290.2
[M]- 2353.2065 290.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.