CID 512692

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

Structural Information

Molecular Formula
C21H31N5O7S
SMILES
CC(C)OC(=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/c1-11(2)32-21(30)13(25-15(27)8-31-3)5-7-34-9-14-16(28)17(29)20(33-14)26-6-4-12-18(22)23-10-24-19(12)26/h4,6,10-11,13-14,16-17,20,28-29H,5,7-9H2,1-3H3,(H,25,27)(H2,22,23,24)/t13?,14-,16-,17-,20-/m1/s1
InChIKey
QPAOBWJJFWNZRP-UEXBNONGSA-N
Compound name
propan-2-yl 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

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.20171 214.3
[M+Na]+ 520.18365 217.1
[M-H]- 496.18715 216.3
[M+NH4]+ 515.22825 218.8
[M+K]+ 536.15759 216.3
[M+H-H2O]+ 480.19169 207.1
[M+HCOO]- 542.19263 222.7
[M+CH3COO]- 556.20828 240.0
[M+Na-2H]- 518.16910 208.4
[M]+ 497.19388 221.4
[M]- 497.19498 221.4
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

No patent data available for this compound.