CID 503961

3'-azido-2',3'-dideoxythymidin-5'-yl bis(s-pival-oyl-2-thioisopropyl

Structural Information

Molecular Formula
C26H42N5O9PS2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC(C)CSC(=O)C(C)(C)C)OC(C)CSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C26H42N5O9PS2/c1-15-11-31(24(35)28-21(15)32)20-10-18(29-30-27)19(38-20)12-37-41(36,39-16(2)13-42-22(33)25(4,5)6)40-17(3)14-43-23(34)26(7,8)9/h11,16-20H,10,12-14H2,1-9H3,(H,28,32,35)/t16?,17?,18-,19+,20+,41?/m0/s1
InChIKey
AHCAPGWMXCHZIA-BZXWRPQXSA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[1-(2,2-dimethylpropanoylsulfanyl)propan-2-yloxy]phosphoryl]oxypropyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.2162 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.22348 248.8
[M+Na]+ 686.20542 261.7
[M-H]- 662.20892 257.8
[M+NH4]+ 681.25002 265.4
[M+K]+ 702.17936 256.4
[M+H-H2O]+ 646.21346 236.1
[M+HCOO]- 708.21440 269.0
[M+CH3COO]- 722.23005 264.8
[M+Na-2H]- 684.19087 236.4
[M]+ 663.21565 249.2
[M]- 663.21675 249.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.