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

2262
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.