CID 155802514

A6

Structural Information

Molecular Formula
C20H25N10O13P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P+](=O)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)N
InChI
InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(33)13(7(42-19)1-39-44(35)36)43-45(37,38)40-2-6-10(31)11(32)18(41-6)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H6-,21,22,23,24,27,28,34,35,36,37,38)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKey
UEZXZDVKNKAURA-INFSMZHSSA-O
Compound name
[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.1078 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.11508 231.1
[M+Na]+ 698.09702 239.1
[M+NH4]+ 693.14162 234.9
[M+K]+ 714.07096 238.1
[M-H]- 674.10052 229.8
[M+Na-2H]- 696.08247 227.0
[M]+ 675.10725 233.1
[M]- 675.10835 233.1
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.