CID 10067695

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

Structural Information

Molecular Formula
C19H23N5OS
SMILES
C1[C@@H]([C@H](CN1CC2=CNC3=C2N=CN=C3N)O)CSCC4=CC=CC=C4
InChI
InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1
InChIKey
DIGGNILBPCEZIV-CVEARBPZSA-N
Compound name
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

369.16232 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.16960 183.8
[M+Na]+ 392.15154 192.5
[M-H]- 368.15504 187.5
[M+NH4]+ 387.19614 194.6
[M+K]+ 408.12548 184.5
[M+H-H2O]+ 352.15958 175.3
[M+HCOO]- 414.16052 195.9
[M+CH3COO]- 428.17617 192.5
[M+Na-2H]- 390.13699 181.8
[M]+ 369.16177 184.0
[M]- 369.16287 184.0
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

patents stripe