CID 16186574

Diphenylmethyl-5'-tgggag-3'

Structural Information

Molecular Formula
C73H84N27O34P5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)C4=CC=CC=C4)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/C73H84N27O34P5/c1-31-18-95(73(107)94-64(31)102)47-13-35(41(125-47)19-118-57(32-8-4-2-5-9-32)33-10-6-3-7-11-33)130-136(110,111)120-22-43-37(15-49(127-43)98-28-83-54-61(98)87-70(76)91-66(54)104)133-138(114,115)122-24-45-39(17-51(129-45)100-30-85-56-63(100)89-72(78)93-68(56)106)134-139(116,117)123-23-44-38(16-50(128-44)99-29-84-55-62(99)88-71(77)92-67(55)105)132-137(112,113)121-21-42-36(14-48(126-42)96-26-81-52-58(74)79-25-80-59(52)96)131-135(108,109)119-20-40-34(101)12-46(124-40)97-27-82-53-60(97)86-69(75)90-65(53)103/h2-11,18,25-30,34-51,57,101H,12-17,19-24H2,1H3,(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H2,74,79,80)(H,94,102,107)(H3,75,86,90,103)(H3,76,87,91,104)(H3,77,88,92,105)(H3,78,89,93,106)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48?,49+,50+,51+/m0/s1
InChIKey
IWNCJYSFCCIFRS-HCLZPKFUSA-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-(benzhydryloxymethyl)-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

0
Patents

2037.4362 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2038.4435 228.0
[M+Na]+ 2060.4254 238.6
[M-H]- 2036.4289 226.8
[M+NH4]+ 2055.4700 231.5
[M+K]+ 2076.3994 236.2
[M+H-H2O]+ 2020.4335 226.3
[M+HCOO]- 2082.4344 232.6
[M+CH3COO]- 2096.4501 234.7
[M+Na-2H]- 2058.4109 234.4
[M]+ 2037.4357 238.9
[M]- 2037.4367 238.9
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

No patent data available for this compound.