CID 477021

Isodapdc

Structural Information

Molecular Formula
C19H25N8O9P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3[C@@H](CO[C@@H]3CO)N4C=NC5=C(N=CN=C54)N)O
InChI
InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)14-3-10(29)12(35-14)6-34-37(31,32)36-16-9(5-33-11(16)4-28)27-8-24-15-17(21)22-7-23-18(15)27/h1-2,7-12,14,16,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10+,11-,12-,14-,16+/m1/s1
InChIKey
UHVMTOAALPBXGE-PMTXTEDRSA-N
Compound name
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.1482 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.15548 212.2
[M+Na]+ 563.13742 216.5
[M-H]- 539.14092 202.8
[M+NH4]+ 558.18202 211.6
[M+K]+ 579.11136 217.1
[M+H-H2O]+ 523.14546 197.0
[M+HCOO]- 585.14640 213.7
[M+CH3COO]- 599.16205 218.0
[M+Na-2H]- 561.12287 205.5
[M]+ 540.14765 215.7
[M]- 540.14875 215.7
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.