CID 5273489

1-[9-(3,4-dihydroxy-5-hydroxymethyl-3-methyl-tetrahydro-furan-2-yl)-9h-purin-6-yl]-3-ethyl-urea

Structural Information

Molecular Formula
C14H20N6O5
SMILES
CCNC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@]([C@@H]([C@H](O3)CO)O)(C)O
InChI
InChI=1S/C14H20N6O5/c1-3-15-13(23)19-10-8-11(17-5-16-10)20(6-18-8)12-14(2,24)9(22)7(4-21)25-12/h5-7,9,12,21-22,24H,3-4H2,1-2H3,(H2,15,16,17,19,23)/t7-,9-,12-,14-/m1/s1
InChIKey
OTSAJYKHBISLHZ-AMJCQUEASA-N
Compound name
1-[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.1495 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.15678 177.3
[M+Na]+ 375.13872 185.5
[M-H]- 351.14222 178.5
[M+NH4]+ 370.18332 188.0
[M+K]+ 391.11266 183.2
[M+H-H2O]+ 335.14676 169.7
[M+HCOO]- 397.14770 193.1
[M+CH3COO]- 411.16335 210.4
[M+Na-2H]- 373.12417 179.8
[M]+ 352.14895 179.4
[M]- 352.15005 179.4
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.