CID 10102018

[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

Structural Information

Molecular Formula
C20H28N10O19P4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)N=[N+]=[N-]
InChI
InChI=1S/C20H28N10O19P4/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(45-12)4-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-5-11-14(31)15(32)19(46-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,24)(H,26,33,34)/t9-,10+,11+,12+,14+,15+,19+/m0/s1
InChIKey
NHJROJSMKQZWCP-SLFMBYJQSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

836.0483 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.05558 243.7
[M+Na]+ 859.03752 249.0
[M-H]- 835.04102 242.5
[M+NH4]+ 854.08212 245.4
[M+K]+ 875.01146 247.7
[M+H-H2O]+ 819.04556 232.6
[M+HCOO]- 881.04650 246.8
[M+CH3COO]- 895.06215 250.2
[M+Na-2H]- 857.02297 246.7
[M]+ 836.04775 248.1
[M]- 836.04885 248.1
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.