CID 135480693

2-amino-9-[(2r,4s, 5r)-4-hydroxy-tetrahydro-5-[[(8-methyl-2-oxido-4h-1,3,2-benzodioxaphosphin-2-yl)oxy]methyl]-2-furanyl]-1,9-dihydro-purin-6-one

Structural Information

Molecular Formula
C18H20N5O7P
SMILES
CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)O
InChI
InChI=1S/C18H20N5O7P/c1-9-3-2-4-10-6-27-31(26,30-15(9)10)28-7-12-11(24)5-13(29-12)23-8-20-14-16(23)21-18(19)22-17(14)25/h2-4,8,11-13,24H,5-7H2,1H3,(H3,19,21,22,25)/t11-,12+,13+,31?/m0/s1
InChIKey
UQKKLMDNUHDCEV-OAUZWUJESA-N
Compound name
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.11005 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.11733 201.0
[M+Na]+ 472.09927 209.5
[M-H]- 448.10277 206.8
[M+NH4]+ 467.14387 206.1
[M+K]+ 488.07321 208.9
[M+H-H2O]+ 432.10731 189.7
[M+HCOO]- 494.10825 216.7
[M+CH3COO]- 508.12390 209.0
[M+Na-2H]- 470.08472 198.1
[M]+ 449.10950 203.9
[M]- 449.11060 203.9
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.