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 223.5
[M+Na]+ 698.09702 230.1
[M-H]- 674.10052 214.0
[M+NH4]+ 693.14162 224.2
[M+K]+ 714.07096 231.0
[M+H-H2O]+ 658.10506 211.0
[M+HCOO]- 720.10600 225.9
[M+CH3COO]- 734.12165 229.7
[M+Na-2H]- 696.08247 210.7
[M]+ 675.10725 237.8
[M]- 675.10835 237.8
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.