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

173
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

literature stripe

Patent stripe

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