CID 16186582

Tert-butyldiphenylsilyl

Structural Information

Molecular Formula
C76H92N27O34P5Si
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C9N=C(NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C76H92N27O34P5Si/c1-34-21-98(75(110)97-66(34)105)50-16-42(48(132-50)27-126-143(76(2,3)4,35-11-7-5-8-12-35)36-13-9-6-10-14-36)137-142(119,120)125-26-47-41(20-54(131-47)103-33-88-59-65(103)92-74(81)96-70(59)109)136-141(117,118)124-25-46-40(19-53(130-46)102-32-87-58-64(102)91-73(80)95-69(58)108)135-140(115,116)123-24-45-39(18-52(129-45)101-31-86-57-63(101)90-72(79)94-68(57)107)134-139(113,114)122-23-44-38(17-51(128-44)99-29-84-55-60(77)82-28-83-61(55)99)133-138(111,112)121-22-43-37(104)15-49(127-43)100-30-85-56-62(100)89-71(78)93-67(56)106/h5-14,21,28-33,37-54,104H,15-20,22-27H2,1-4H3,(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H2,77,82,83)(H,97,105,110)(H3,78,89,93,106)(H3,79,90,94,107)(H3,80,91,95,108)(H3,81,92,96,109)/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51?,52+,53+,54+/m0/s1
InChIKey
DVFXLNFDWATPMW-IWOKLKJTSA-N
Compound name
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S)-3-[[(2R,3S,5R)-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]methyl [(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3029
Patents

2109.4758 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2110.4831 234.7
[M+Na]+ 2132.4650 245.7
[M-H]- 2108.4685 233.6
[M+NH4]+ 2127.5096 238.3
[M+K]+ 2148.4390 242.4
[M+H-H2O]+ 2092.4731 232.9
[M+HCOO]- 2154.4740 239.3
[M+CH3COO]- 2168.4897 241.1
[M+Na-2H]- 2130.4505 241.4
[M]+ 2109.4753 244.8
[M]- 2109.4763 244.8
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