CID 16204635

5'-tcctcctgg-3'

Structural Information

Molecular Formula
C86H113N28O49P9S9
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)O)OP(=S)(O)OCC3C(CC(O3)N4C=CC(=NC4=O)N)OP(=S)(O)OCC5C(CC(O5)N6C=CC(=NC6=O)N)OP(=S)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=S)(O)OCC9C(CC(O9)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C86H113N28O49P9S9/c1-35-21-110(84(125)103-73(35)116)65-17-43(48(152-65)25-138-164(128,129)173)160-170(135,179)142-28-51-39(13-61(150-51)106-8-4-56(87)95-80(106)121)156-166(131,175)140-26-49-41(15-63(148-49)108-10-6-58(89)97-82(108)123)158-168(133,177)144-30-53-44(18-66(153-53)111-22-36(2)74(117)104-85(111)126)161-171(136,180)143-29-52-40(14-62(151-52)107-9-5-57(88)96-81(107)122)157-167(132,176)141-27-50-42(16-64(149-50)109-11-7-59(90)98-83(109)124)159-169(134,178)145-31-54-45(19-67(154-54)112-23-37(3)75(118)105-86(112)127)162-172(137,181)146-32-55-46(20-68(155-55)114-34-94-70-72(114)100-79(92)102-77(70)120)163-165(130,174)139-24-47-38(115)12-60(147-47)113-33-93-69-71(113)99-78(91)101-76(69)119/h4-11,21-23,33-34,38-55,60-68,115H,12-20,24-32H2,1-3H3,(H,130,174)(H,131,175)(H,132,176)(H,133,177)(H,134,178)(H,135,179)(H,136,180)(H,137,181)(H2,87,95,121)(H2,88,96,122)(H2,89,97,123)(H2,90,98,124)(H,103,116,125)(H,104,117,126)(H,105,118,127)(H2,128,129,173)(H3,91,99,101,119)(H3,92,100,102,120)
InChIKey
NZSACDBPTPTAAQ-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2888.2336 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2889.2409 295.5
[M+Na]+ 2911.2228 303.0
[M-H]- 2887.2263 298.1
[M+NH4]+ 2906.2674 298.5
[M+K]+ 2927.1968 298.9
[M+H-H2O]+ 2871.2309 296.3
[M+HCOO]- 2933.2318 298.6
[M+CH3COO]- 2947.2475 298.9
[M+Na-2H]- 2909.2083 304.2
[M]+ 2888.2331 301.7
[M]- 2888.2341 301.7
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.