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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.