CID 512691

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

Structural Information

Molecular Formula
C21H31N5O7S
SMILES
CCCOC(=O)C(CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)O)O)NC(=O)COC
InChI
InChI=1S/C21H31N5O7S/c1-3-7-32-21(30)13(25-15(27)9-31-2)5-8-34-10-14-16(28)17(29)20(33-14)26-6-4-12-18(22)23-11-24-19(12)26/h4,6,11,13-14,16-17,20,28-29H,3,5,7-10H2,1-2H3,(H,25,27)(H2,22,23,24)/t13?,14-,16-,17-,20-/m1/s1
InChIKey
HVSOOMIMKVNMGD-UEXBNONGSA-N
Compound name
propyl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

497.19443 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.20171 213.6
[M+Na]+ 520.18365 216.9
[M-H]- 496.18715 215.5
[M+NH4]+ 515.22825 218.3
[M+K]+ 536.15759 215.4
[M+H-H2O]+ 480.19169 206.1
[M+HCOO]- 542.19263 223.1
[M+CH3COO]- 556.20828 239.0
[M+Na-2H]- 518.16910 208.7
[M]+ 497.19388 221.2
[M]- 497.19498 221.2
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.