CID 512687

2-acetylamino-4-[5-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethylsulfanyl]-butyric acid ethyl ester

Structural Information

Molecular Formula
C19H27N5O6S
SMILES
CCOC(=O)C(CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)O)O)NC(=O)C
InChI
InChI=1S/C19H27N5O6S/c1-3-29-19(28)12(23-10(2)25)5-7-31-8-13-14(26)15(27)18(30-13)24-6-4-11-16(20)21-9-22-17(11)24/h4,6,9,12-15,18,26-27H,3,5,7-8H2,1-2H3,(H,23,25)(H2,20,21,22)/t12?,13-,14-,15-,18-/m1/s1
InChIKey
PTGWLPMVNRBNJA-KAWGGLBOSA-N
Compound name
ethyl 2-acetamido-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.1682 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.17548 204.3
[M+Na]+ 476.15742 209.0
[M-H]- 452.16092 206.6
[M+NH4]+ 471.20202 210.9
[M+K]+ 492.13136 206.9
[M+H-H2O]+ 436.16546 197.2
[M+HCOO]- 498.16640 214.2
[M+CH3COO]- 512.18205 231.0
[M+Na-2H]- 474.14287 199.6
[M]+ 453.16765 209.9
[M]- 453.16875 209.9
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.