CID 6479034

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

Structural Information

Molecular Formula
C25H37N6O10PS
SMILES
CC1=CN(C(=O)N(C1=O)/C=C/C=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NC(C)(C)C(=O)OC)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C25H37N6O10PS/c1-16-14-31(23(36)30(20(16)33)9-8-10-32)19-13-17(27-29-26)18(41-19)15-40-42(37,28-25(5,6)21(34)38-7)39-11-12-43-22(35)24(2,3)4/h8-10,14,17-19H,11-13,15H2,1-7H3,(H,28,37)/b9-8+/t17-,18+,19+,42?/m0/s1
InChIKey
PFFSROKOHCOESZ-RPAFREJQSA-N
Compound name
methyl 2-[[[(2S,3S,5R)-3-azido-5-[5-methyl-2,4-dioxo-3-[(E)-3-oxoprop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.20294 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.21022 245.8
[M+Na]+ 667.19216 262.6
[M-H]- 643.19566 260.9
[M+NH4]+ 662.23676 263.5
[M+K]+ 683.16610 253.0
[M+H-H2O]+ 627.20020 232.5
[M+HCOO]- 689.20114 273.7
[M+CH3COO]- 703.21679 267.0
[M+Na-2H]- 665.17761 234.5
[M]+ 644.20239 243.6
[M]- 644.20349 243.6
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.