CID 129320503

[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-[3-carbamoyl-4-(2-ethylpyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Structural Information

Molecular Formula
C29H35N8O15P2
SMILES
CCC1=NC=CC(=C1)C(=O)C2=C(C=[N+](C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)C(=O)N
InChI
InChI=1S/C29H34N8O15P2/c1-2-14-7-13(3-5-32-14)20(38)15-4-6-36(8-16(15)26(31)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)37-12-35-19-25(30)33-11-34-27(19)37/h3-8,11-12,17-18,21-24,28-29,39-42H,2,9-10H2,1H3,(H5-,30,31,33,34,43,44,45,46,47)/p+1/t17-,18-,21-,22-,23-,24-,28-,29-/m1/s1
InChIKey
VHRYXUSNKVUYLZ-QEFSYXKZSA-O
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-ethylpyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

797.16974 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.17702 246.2
[M+Na]+ 820.15896 253.8
[M-H]- 796.16246 241.8
[M+NH4]+ 815.20356 248.5
[M+K]+ 836.13290 250.7
[M+H-H2O]+ 780.16700 232.3
[M+HCOO]- 842.16794 249.8
[M+CH3COO]- 856.18359 253.2
[M+Na-2H]- 818.14441 245.0
[M]+ 797.16919 266.2
[M]- 797.17029 266.2
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.