CID 448894

P1-(adenosine-5'-p5-(uridine-5')pentaphosphate

Structural Information

Molecular Formula
C19H28N7O24P5
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=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)O)O
InChI
InChI=1S/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
InChIKey
CPTLFMDLEWCNMJ-KPKSGTNCSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.98737 Da
Monoisotopic Mass

-9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.99465 248.3
[M+Na]+ 915.97659 253.6
[M-H]- 891.98009 247.7
[M+NH4]+ 911.02119 248.4
[M+K]+ 931.95053 249.8
[M+H-H2O]+ 875.98463 237.0
[M+HCOO]- 937.98557 249.9
[M+CH3COO]- 952.00122 253.3
[M+Na-2H]- 913.96204 237.4
[M]+ 892.98682 230.8
[M]- 892.98792 230.8
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.