CID 136351790

Pppgp(2'->5')a(5-)

Structural Information

Molecular Formula
C20H28N10O20P4
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N
InChI
InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-52(38,39)48-13-11(32)7(2-45-53(40,41)50-54(42,43)49-51(35,36)37)47-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKey
AAOPLQLDGHSOGE-INFSMZHSSA-N
Compound name
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.04315 Da
Monoisotopic Mass

-9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.05043 248.2
[M+Na]+ 875.03237 253.8
[M-H]- 851.03587 242.6
[M+NH4]+ 870.07697 247.6
[M+K]+ 891.00631 252.8
[M+H-H2O]+ 835.04041 235.4
[M+HCOO]- 897.04135 248.9
[M+CH3COO]- 911.05700 252.2
[M+Na-2H]- 873.01782 230.0
[M]+ 852.04260 237.6
[M]- 852.04370 237.6
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.