CID 16728940

5'-r[ucaaaa]-3'

Structural Information

Molecular Formula
C58H72N25O37P5
SMILES
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)NC4=O)CO)OP(=O)(O)OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)OCC8C(C(C(O8)N9C=NC1=C(N=CN=C19)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)O)O)O
InChI
InChI=1S/C58H72N25O37P5/c59-25-1-3-78(57(93)76-25)53-34(89)39(21(112-53)7-106-122(97,98)116-38-19(5-84)110-52(33(38)88)79-4-2-26(85)77-58(79)94)117-123(99,100)107-9-23-41(36(91)55(114-23)82-17-74-29-45(62)66-13-70-49(29)82)119-125(103,104)109-10-24-42(37(92)56(115-24)83-18-75-30-46(63)67-14-71-50(30)83)120-124(101,102)108-8-22-40(35(90)54(113-22)81-16-73-28-44(61)65-12-69-48(28)81)118-121(95,96)105-6-20-31(86)32(87)51(111-20)80-15-72-27-43(60)64-11-68-47(27)80/h1-4,11-24,31-42,51-56,84,86-92H,5-10H2,(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H2,59,76,93)(H2,60,64,68)(H2,61,65,69)(H2,62,66,70)(H2,63,67,71)(H,77,85,94)
InChIKey
ZAGVAUNKLJOFCJ-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxopyrimidin-1-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)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1865.3209 Da
Monoisotopic Mass

-16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1866.3282 253.7
[M+Na]+ 1888.3101 263.6
[M-H]- 1864.3136 252.4
[M+NH4]+ 1883.3547 256.4
[M+K]+ 1904.2841 261.8
[M+H-H2O]+ 1848.3182 251.5
[M+HCOO]- 1910.3191 256.9
[M+CH3COO]- 1924.3348 258.5
[M+Na-2H]- 1886.2956 256.6
[M]+ 1865.3204 258.0
[M]- 1865.3214 258.0
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.