CID 656970

(3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol

Structural Information

Molecular Formula
C13H19N5OS
SMILES
CSC[C@H]1CN(C[C@@H]1O)CC2=CNC3=C2N=CN=C3N
InChI
InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
InChIKey
NTHMDFGHOCNNOE-ZJUUUORDSA-N
Compound name
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

151
Patents

293.13104 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13832 165.8
[M+Na]+ 316.12026 175.8
[M-H]- 292.12376 166.6
[M+NH4]+ 311.16486 180.2
[M+K]+ 332.09420 169.7
[M+H-H2O]+ 276.12830 158.6
[M+HCOO]- 338.12924 178.4
[M+CH3COO]- 352.14489 176.0
[M+Na-2H]- 314.10571 164.1
[M]+ 293.13049 166.3
[M]- 293.13159 166.3
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.