CID 482768

Schembl9386473

Structural Information

Molecular Formula
C14H19N5O3S
SMILES
C1CC1COC2=NC(=NC3=C2N=CN3[C@H]4C[C@@H]([C@H](S4)CO)O)N
InChI
InChI=1S/C14H19N5O3S/c15-14-17-12-11(13(18-14)22-5-7-1-2-7)16-6-19(12)10-3-8(21)9(4-20)23-10/h6-10,20-21H,1-5H2,(H2,15,17,18)/t8-,9+,10+/m0/s1
InChIKey
NVPMZVUNJLJNNH-IVZWLZJFSA-N
Compound name
(2R,3S,5R)-5-[2-amino-6-(cyclopropylmethoxy)purin-9-yl]-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

337.12085 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.12813 175.0
[M+Na]+ 360.11007 186.4
[M-H]- 336.11357 179.3
[M+NH4]+ 355.15467 182.8
[M+K]+ 376.08401 178.7
[M+H-H2O]+ 320.11811 168.6
[M+HCOO]- 382.11905 188.0
[M+CH3COO]- 396.13470 184.5
[M+Na-2H]- 358.09552 172.9
[M]+ 337.12030 179.9
[M]- 337.12140 179.9
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.