CID 16063377

Valnivudine

Structural Information

Molecular Formula
C27H35N3O6
SMILES
CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)COC(=O)[C@H](C(C)C)N)O
InChI
InChI=1S/C27H35N3O6/c1-4-5-6-7-17-8-10-18(11-9-17)21-12-19-14-30(27(33)29-25(19)36-21)23-13-20(31)22(35-23)15-34-26(32)24(28)16(2)3/h8-12,14,16,20,22-24,31H,4-7,13,15,28H2,1-3H3/t20-,22+,23+,24-/m0/s1
InChIKey
FJRRWJMFUNGZBJ-RBVMOCNTSA-N
Compound name
[(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

94
Patents

497.2526 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.25988 221.8
[M+Na]+ 520.24182 231.3
[M+NH4]+ 515.28642 224.6
[M+K]+ 536.21576 231.6
[M-H]- 496.24532 226.4
[M+Na-2H]- 518.22727 222.4
[M]+ 497.25205 224.1
[M]- 497.25315 224.1
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

patents stripe