CID 136631906

42934-87-2

Structural Information

Molecular Formula
C21H29N6O18P3
SMILES
C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CNC5=O)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C21H29N6O18P3/c22-17(31)9-2-1-3-26(4-9)20-15(30)13(28)10(42-20)5-40-47(36,37)45-48(38,39)41-6-11-14(29)16(44-46(33,34)35)21(43-11)27-8-25-12-18(27)23-7-24-19(12)32/h1,3-4,7-8,10-11,13-16,20-21,28-30H,2,5-6H2,(H2,22,31)(H,36,37)(H,38,39)(H,23,24,32)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
UNDVWKVJVYWKSE-NNYOXOHSSA-N
Compound name
[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.07513 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.082406 233.7
[M+Na]+ 769.064348 237.5
[M-H]- 745.067854 230.2
[M+NH4]+ 764.108953 233.5
[M+K]+ 785.038288 237.2
[M+H-H2O]+ 729.072390 220.0
[M+HCOO]- 791.073331 235.3
[M+CH3COO]- 805.088981 239.1
[M+Na-2H]- 767.049796 225.5
[M]+ 746.07458142 225.8
[M]- 746.07567858 225.8
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.