CID 16204652

5'-ctaggggcg-3'

Structural Information

Molecular Formula
C88H111N38O46P9S9
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)O)N4C=CC(=NC4=O)N)OP(=S)(O)OCC5C(CC(O5)N6C=NC7=C(N=CN=C76)N)OP(=S)(O)OCC8C(CC(O8)N9C=NC1=C9N=C(NC1=O)N)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)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/C88H111N38O46P9S9/c1-32-15-120(88(136)117-75(32)128)56-9-36(45(159-56)19-150-175(140,184)165-34-7-54(118-4-2-51(89)105-86(118)134)157-43(34)17-147-173(137,138)182)167-176(141,185)151-20-46-37(10-57(160-46)121-26-99-62-68(91)97-25-98-69(62)121)168-178(143,187)152-21-47-39(12-59(161-47)124-29-102-65-72(124)109-83(94)114-78(65)131)170-180(145,189)154-23-49-41(14-61(163-49)126-31-104-67-74(126)111-85(96)116-80(67)133)172-181(146,190)155-24-50-40(13-60(164-50)125-30-103-66-73(125)110-84(95)115-79(66)132)171-179(144,188)153-22-48-38(11-58(162-48)123-28-101-64-71(123)108-82(93)113-77(64)130)169-177(142,186)149-18-44-35(8-55(158-44)119-5-3-52(90)106-87(119)135)166-174(139,183)148-16-42-33(127)6-53(156-42)122-27-100-63-70(122)107-81(92)112-76(63)129/h2-5,15,25-31,33-50,53-61,127H,6-14,16-24H2,1H3,(H,139,183)(H,140,184)(H,141,185)(H,142,186)(H,143,187)(H,144,188)(H,145,189)(H,146,190)(H2,89,105,134)(H2,90,106,135)(H2,91,97,98)(H,117,128,136)(H2,137,138,182)(H3,92,107,112,129)(H3,93,108,113,130)(H3,94,109,114,131)(H3,95,110,115,132)(H3,96,111,116,133)
InChIKey
DZAOJEQVJYBCSV-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[5-(4-amino-2-oxopyrimidin-1-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

3002.264 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3003.2713 293.7
[M+Na]+ 3025.2532 297.7
[M-H]- 3001.2567 294.1
[M+NH4]+ 3020.2978 295.2
[M+K]+ 3041.2272 295.8
[M+H-H2O]+ 2985.2613 294.2
[M+HCOO]- 3047.2622 295.4
[M+CH3COO]- 3061.2779 295.8
[M+Na-2H]- 3023.2387 298.4
[M]+ 3002.2635 297.7
[M]- 3002.2645 297.7
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.