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

literature stripe

Patent stripe

patents stripe