CID 3011904

Schembl474846

Structural Information

Molecular Formula
C12H17N5O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC3=C(N=C(N=C32)N)N)CO)O)O
InChI
InChI=1S/C12H17N5O4/c1-12(20)7(19)6(4-18)21-10(12)17-3-2-5-8(13)15-11(14)16-9(5)17/h2-3,6-7,10,18-20H,4H2,1H3,(H4,13,14,15,16)/t6-,7-,10-,12-/m1/s1
InChIKey
PLDAMRBUPCEOQR-NBYAQTDISA-N
Compound name
(2R,3R,4R,5R)-2-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

169
Patents

295.12805 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13533 163.9
[M+Na]+ 318.11727 174.3
[M-H]- 294.12077 165.9
[M+NH4]+ 313.16187 178.2
[M+K]+ 334.09121 170.9
[M+H-H2O]+ 278.12531 157.5
[M+HCOO]- 340.12625 181.0
[M+CH3COO]- 354.14190 174.8
[M+Na-2H]- 316.10272 165.7
[M]+ 295.12750 163.6
[M]- 295.12860 163.6
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