CID 135422917

306305-14-6

Structural Information

Molecular Formula
C12H13N5O4
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)CO
InChI
InChI=1S/C12H13N5O4/c1-2-12(4-18)6(19)3-7(21-12)17-5-14-8-9(17)15-11(13)16-10(8)20/h1,5-7,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7+,12+/m0/s1
InChIKey
MPCMLKLBMSFTTJ-QRPMWFLTSA-N
Compound name
2-amino-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

15
Patents

291.09674 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10402 161.8
[M+Na]+ 314.08596 173.9
[M-H]- 290.08946 159.3
[M+NH4]+ 309.13056 172.6
[M+K]+ 330.05990 167.8
[M+H-H2O]+ 274.09400 147.5
[M+HCOO]- 336.09494 171.6
[M+CH3COO]- 350.11059 170.1
[M+Na-2H]- 312.07141 162.4
[M]+ 291.09619 155.5
[M]- 291.09729 155.5
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.