CID 478856

2',3'-dideoxy-2',3'-didehydrothymidine-5'-(phenylmethoxy-alpha,alpha-dipropylglycinyl) phosphate

Structural Information

Molecular Formula
C25H34N3O8P
SMILES
CCCC(CCC)(C(=O)OC)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3
InChI
InChI=1S/C25H34N3O8P/c1-5-14-25(15-6-2,23(30)33-4)27-37(32,36-19-10-8-7-9-11-19)34-17-20-12-13-21(35-20)28-16-18(3)22(29)26-24(28)31/h7-13,16,20-21H,5-6,14-15,17H2,1-4H3,(H,27,32)(H,26,29,31)/t20-,21+,37?/m0/s1
InChIKey
RWSACIKBXCNPHC-NIGZWNEBSA-N
Compound name
methyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

535.2084 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.21568 225.6
[M+Na]+ 558.19762 227.8
[M-H]- 534.20112 230.6
[M+NH4]+ 553.24222 227.2
[M+K]+ 574.17156 227.2
[M+H-H2O]+ 518.20566 212.8
[M+HCOO]- 580.20660 245.2
[M+CH3COO]- 594.22225 246.2
[M+Na-2H]- 556.18307 224.3
[M]+ 535.20785 232.5
[M]- 535.20895 232.5
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.