CID 512697

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

Structural Information

Molecular Formula
C19H29N5O5S
SMILES
CCCCOC(=O)C(CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)O)O)N
InChI
InChI=1S/C19H29N5O5S/c1-2-3-7-28-19(27)12(20)5-8-30-9-13-14(25)15(26)18(29-13)24-6-4-11-16(21)22-10-23-17(11)24/h4,6,10,12-15,18,25-26H,2-3,5,7-9,20H2,1H3,(H2,21,22,23)/t12?,13-,14-,15-,18-/m1/s1
InChIKey
JCFQTIAYCAHJJR-KAWGGLBOSA-N
Compound name
butyl 2-amino-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

439.18893 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.19621 201.6
[M+Na]+ 462.17815 206.8
[M-H]- 438.18165 203.3
[M+NH4]+ 457.22275 208.9
[M+K]+ 478.15209 203.6
[M+H-H2O]+ 422.18619 194.3
[M+HCOO]- 484.18713 211.6
[M+CH3COO]- 498.20278 228.6
[M+Na-2H]- 460.16360 196.6
[M]+ 439.18838 206.3
[M]- 439.18948 206.3
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

No patent data available for this compound.