CID 135456714

[(n)-2'-deoxy-methanocarba-g]

Structural Information

Molecular Formula
C12H15N5O3
SMILES
C1[C@@H]([C@H]2C[C@]2([C@H]1O)CO)N3C=NC4=C3N=C(NC4=O)N
InChI
InChI=1S/C12H15N5O3/c13-11-15-9-8(10(20)16-11)14-4-17(9)6-1-7(19)12(3-18)2-5(6)12/h4-7,18-19H,1-3H2,(H3,13,15,16,20)/t5-,6+,7+,12+/m1/s1
InChIKey
YAIZFUYPYNALKQ-FJXCCRBCSA-N
Compound name
2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.1175 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12478 167.4
[M+Na]+ 300.10672 181.0
[M-H]- 276.11022 169.0
[M+NH4]+ 295.15132 179.1
[M+K]+ 316.08066 172.8
[M+H-H2O]+ 260.11476 161.8
[M+HCOO]- 322.11570 183.2
[M+CH3COO]- 336.13135 177.7
[M+Na-2H]- 298.09217 170.0
[M]+ 277.11695 169.9
[M]- 277.11805 169.9
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

No patent data available for this compound.