CID 501008

N6-benzyl-d3a-d3a-d3a-ether a

Structural Information

Molecular Formula
C45H53N20O17P3
SMILES
C1[C@H](O[C@H]([C@@H]1OP(=O)(O)OC[C@@H]2C[C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(O)OC[C@@H]5C[C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O)OCCOCN8C=NC9=C(N=CN=C98)N)N1C=NC2=C(N=CN=C21)NCC1=CC=CC=C1)CO
InChI
InChI=1S/C45H53N20O17P3/c46-35-31-39(54-15-50-35)62(19-58-31)23-73-6-7-74-83(67,68)80-29-9-26(78-44(29)63-20-59-32-36(47)51-16-55-40(32)63)13-76-85(71,72)82-30-10-27(79-45(30)64-21-60-33-37(48)52-17-56-41(33)64)14-75-84(69,70)81-28-8-25(12-66)77-43(28)65-22-61-34-38(53-18-57-42(34)65)49-11-24-4-2-1-3-5-24/h1-5,15-22,25-30,43-45,66H,6-14,23H2,(H,67,68)(H,69,70)(H,71,72)(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H,49,53,57)/t25-,26-,27-,28+,29+,30+,43+,44+,45+/m0/s1
InChIKey
CJUNTQJETGDOOJ-NJEBJAKLSA-N
Compound name
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[2-[(6-aminopurin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3R,5S)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1238.311 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1239.3183 236.1
[M+Na]+ 1261.3002 246.7
[M-H]- 1237.3037 226.1
[M+NH4]+ 1256.3448 237.2
[M+K]+ 1277.2742 244.0
[M+H-H2O]+ 1221.3083 225.1
[M+HCOO]- 1283.3092 238.2
[M+CH3COO]- 1297.3249 240.8
[M+Na-2H]- 1259.2857 218.4
[M]+ 1238.3105 248.4
[M]- 1238.3115 248.4
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.