CID 481514

Methyl (2r)-2-amino-3-[4-[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyphenyl]propanoate

Structural Information

Molecular Formula
C27H37N6O10PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCSC(=O)C(C)(C)C)OC3=CC=C(C=C3)C[C@H](C(=O)OC)N)N=[N+]=[N-]
InChI
InChI=1S/C27H37N6O10PS/c1-16-14-33(26(37)30-23(16)34)22-13-20(31-32-29)21(42-22)15-41-44(38,40-10-11-45-25(36)27(2,3)4)43-18-8-6-17(7-9-18)12-19(28)24(35)39-5/h6-9,14,19-22H,10-13,15,28H2,1-5H3,(H,30,34,37)/t19-,20+,21-,22-,44?/m1/s1
InChIKey
YPUFFTRKUOASHH-WFVRPITOSA-N
Compound name
methyl (2R)-2-amino-3-[4-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyphenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.20294 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.21022 246.3
[M+Na]+ 691.19216 243.4
[M-H]- 667.19566 251.0
[M+NH4]+ 686.23676 253.2
[M+K]+ 707.16610 239.6
[M+H-H2O]+ 651.20020 237.6
[M+HCOO]- 713.20114 264.9
[M+CH3COO]- 727.21679 269.7
[M+Na-2H]- 689.17761 264.1
[M]+ 668.20239 272.1
[M]- 668.20349 272.1
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

No patent data available for this compound.