CID 11393519

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

Structural Information

Molecular Formula
C16H25N5OS
SMILES
CCCCSC[C@H]1CN(C[C@@H]1O)CC2=CNC3=C2N=CN=C3N
InChI
InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1
InChIKey
LTSUEVPGSXUJHT-OLZOCXBDSA-N
Compound name
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

335.17798 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.18526 177.9
[M+Na]+ 358.16720 186.5
[M-H]- 334.17070 178.2
[M+NH4]+ 353.21180 190.6
[M+K]+ 374.14114 179.8
[M+H-H2O]+ 318.17524 170.2
[M+HCOO]- 380.17618 189.5
[M+CH3COO]- 394.19183 186.8
[M+Na-2H]- 356.15265 174.9
[M]+ 335.17743 179.4
[M]- 335.17853 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

literature stripe

Patent stripe

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