CID 493443

2-(6-cyclopropylamino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C13H17N5O4
SMILES
C1CC1NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C13H17N5O4/c19-3-7-9(20)10(21)13(22-7)18-5-16-8-11(17-6-1-2-6)14-4-15-12(8)18/h4-7,9-10,13,19-21H,1-3H2,(H,14,15,17)/t7-,9-,10-,13-/m1/s1
InChIKey
SWFAKCMFQWMXCM-QYVSTXNMSA-N
Compound name
(2R,3R,4S,5R)-2-[6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

11
Patents

307.12805 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13533 171.6
[M+Na]+ 330.11727 182.5
[M-H]- 306.12077 175.8
[M+NH4]+ 325.16187 177.9
[M+K]+ 346.09121 176.2
[M+H-H2O]+ 290.12531 164.1
[M+HCOO]- 352.12625 187.3
[M+CH3COO]- 366.14190 181.2
[M+Na-2H]- 328.10272 172.7
[M]+ 307.12750 174.8
[M]- 307.12860 174.8
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