CID 16204634

5'-atgaggcg-3'

Structural Information

Molecular Formula
C79H99N35O40P8S8
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)O)N4C=NC5=C(N=CN=C54)N)OP(=S)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=O)(OCC9C(CC(O9)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C79H99N35O40P8S8/c1-29-12-108(79(122)106-69(29)116)49-6-32(41(142-49)16-135-158(127,166)150-33-7-50(143-39(33)14-132-155(123,124)163)109-23-91-55-61(81)87-21-89-63(55)109)149-157(126,165)137-18-43-36(10-53(145-43)113-27-95-59-67(113)100-76(85)104-72(59)119)153-161(130,169)136-17-42-34(8-51(144-42)110-24-92-56-62(82)88-22-90-64(56)110)151-160(129,168)138-19-44-37(11-54(146-44)114-28-96-60-68(114)101-77(86)105-73(60)120)154-162(131,170)139-20-45-35(9-52(147-45)112-26-94-58-66(112)99-75(84)103-71(58)118)152-159(128,167)134-15-40-31(5-48(141-40)107-3-2-46(80)97-78(107)121)148-156(125,164)133-13-38-30(115)4-47(140-38)111-25-93-57-65(111)98-74(83)102-70(57)117/h2-3,12,21-28,30-45,47-54,115H,4-11,13-20H2,1H3,(H,125,164)(H,126,165)(H,127,166)(H,128,167)(H,129,168)(H,130,169)(H,131,170)(H2,80,97,121)(H2,81,87,89)(H2,82,88,90)(H,106,116,122)(H2,123,124,163)(H3,83,98,102,117)(H3,84,99,103,118)(H3,85,100,104,119)(H3,86,101,105,120)
InChIKey
KVIVOEFCVHKIQN-UHFFFAOYSA-N
Compound name
1-[4-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2681.2456 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2682.2529 283.3
[M+Na]+ 2704.2348 289.8
[M-H]- 2680.2383 283.6
[M+NH4]+ 2699.2794 285.7
[M+K]+ 2720.2088 286.9
[M+H-H2O]+ 2664.2429 284.2
[M+HCOO]- 2726.2438 286.0
[M+CH3COO]- 2740.2595 286.6
[M+Na-2H]- 2702.2203 289.2
[M]+ 2681.2451 290.1
[M]- 2681.2461 290.1
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.