CID 6858187

Adenosine-2',5'-phosphorothioate-nucleotide-trimer

Structural Information

Molecular Formula
C30H37N15O14P2S2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3C(C([C@H](O3)COP(=S)(O)OC4[C@@H](O[C@@H](C4O)COP(=S)(O)OC5[C@@H](O[C@@H](C5O)CO)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)O)O)N
InChI
InChI=1S/C30H37N15O14P2S2/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(50)16(47)11(56-28)2-53-60(51,62)59-21-18(49)12(57-30(21)45-9-42-15-24(33)36-6-39-27(15)45)3-54-61(52,63)58-20-17(48)10(1-46)55-29(20)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-50H,1-3H2,(H,51,62)(H,52,63)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/t10-,11-,12-,16?,17?,18?,19?,20?,21?,28-,29-,30-,60?,61?/m1/s1
InChIKey
DDZMXBWCNHDPBU-KQYQWIAMSA-N
Compound name
(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

957.1561 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.16338 255.1
[M+Na]+ 980.14532 266.3
[M-H]- 956.14882 246.1
[M+NH4]+ 975.18992 257.0
[M+K]+ 996.11926 266.5
[M+H-H2O]+ 940.15336 245.3
[M+HCOO]- 1002.1543 257.6
[M+CH3COO]- 1016.1700 260.2
[M+Na-2H]- 978.13077 235.4
[M]+ 957.15555 270.3
[M]- 957.15665 270.3
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.