CID 135434790

[(2s,3s,4r,5r)-4-[2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]ethoxy-hydroxy-phosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azido-tetrahydrofuran-2-yl]methyl [(2r,3r,4s,5s)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate

Structural Information

Molecular Formula
C28H33N21O13P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)N=[N+]=[N-])OP(=O)(O)OC[C@@H]4[C@@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OCCOCN7C=NC8=C7N=C(NC8=O)N)N=[N+]=[N-])N
InChI
InChI=1S/C28H33N21O13P2/c29-20-15-22(36-5-34-20)48(8-39-15)26-18(13(43-45-32)11(3-50)59-26)62-64(54,55)58-4-12-14(44-46-33)19(27(60-12)49-9-40-16-21(30)35-6-37-23(16)49)61-63(52,53)57-2-1-56-10-47-7-38-17-24(47)41-28(31)42-25(17)51/h5-9,11-14,18-19,26-27,50H,1-4,10H2,(H,52,53)(H,54,55)(H2,29,34,36)(H2,30,35,37)(H3,31,41,42,51)/t11-,12-,13+,14+,18-,19-,26-,27-/m1/s1
InChIKey
YVTVOXBOXXFXLX-UREOUGFISA-N
Compound name
[(2S,3S,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

933.2042 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.21148 250.1
[M+Na]+ 956.19342 256.0
[M-H]- 932.19692 241.2
[M+NH4]+ 951.23802 251.9
[M+K]+ 972.16736 258.7
[M+H-H2O]+ 916.20146 239.2
[M+HCOO]- 978.20240 252.5
[M+CH3COO]- 992.21805 255.1
[M+Na-2H]- 954.17887 255.9
[M]+ 933.20365 282.7
[M]- 933.20475 282.7
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.