CID 135429682

443642-38-4

Structural Information

Molecular Formula
C12H16N4O5
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC3=C2N=C(NC3=O)N)CO)O)O
InChI
InChI=1S/C12H16N4O5/c1-12(20)7(18)6(4-17)21-10(12)16-3-2-5-8(16)14-11(13)15-9(5)19/h2-3,6-7,10,17-18,20H,4H2,1H3,(H3,13,14,15,19)/t6-,7-,10-,12-/m1/s1
InChIKey
MDVRYDOLQHKVSZ-NBYAQTDISA-N
Compound name
2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

191
Patents

296.11206 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11934 163.3
[M+Na]+ 319.10128 174.2
[M-H]- 295.10478 164.5
[M+NH4]+ 314.14588 177.4
[M+K]+ 335.07522 170.4
[M+H-H2O]+ 279.10932 157.5
[M+HCOO]- 341.11026 178.8
[M+CH3COO]- 355.12591 174.2
[M+Na-2H]- 317.08673 165.0
[M]+ 296.11151 163.5
[M]- 296.11261 163.5
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