CID 16197656

Dimethoxytrityl-tgggag-3'

Structural Information

Molecular Formula
C81H93N27O39P6
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(=O)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=O)(O)OCC9C(CC(O9)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C81H93N27O39P6/c1-36-23-103(80(115)102-71(36)110)55-18-43(53(137-55)29-135-153(126,127)147-81(37-7-5-4-6-8-37,38-9-13-40(128-2)14-10-38)39-11-15-41(129-3)16-12-39)142-149(118,119)132-26-50-45(20-57(139-50)106-33-91-62-68(106)95-77(84)99-73(62)112)145-151(122,123)134-28-52-47(22-59(141-52)108-35-93-64-70(108)97-79(86)101-75(64)114)146-152(124,125)133-27-51-46(21-58(140-51)107-34-92-63-69(107)96-78(85)100-74(63)113)144-150(120,121)131-25-49-44(19-56(138-49)104-31-89-60-65(82)87-30-88-66(60)104)143-148(116,117)130-24-48-42(109)17-54(136-48)105-32-90-61-67(105)94-76(83)98-72(61)111/h4-16,23,30-35,42-59,109H,17-22,24-29H2,1-3H3,(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H2,82,87,88)(H,102,110,115)(H3,83,94,98,111)(H3,84,95,99,112)(H3,85,96,100,113)(H3,86,97,101,114)
InChIKey
IDPBFCSWDZPENL-UHFFFAOYSA-N
Compound name
[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-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [bis(4-methoxyphenyl)-phenylmethyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

2253.455 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2254.4623 238.2
[M+Na]+ 2276.4442 248.8
[M-H]- 2252.4477 238.5
[M+NH4]+ 2271.4888 241.9
[M+K]+ 2292.4182 245.0
[M+H-H2O]+ 2236.4523 236.7
[M+HCOO]- 2298.4532 242.8
[M+CH3COO]- 2312.4689 244.6
[M+Na-2H]- 2274.4297 247.8
[M]+ 2253.4545 246.9
[M]- 2253.4555 246.9
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

patents stripe