CID 485459

2-hydroxy-2-methyl-thiopropionic acid -(2-{[3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-[2-(2-hydroxy-2-methyl-propanoylsulfanyl)-ethoxy]-phosphoryloxy}-ethyl) ester

Structural Information

Molecular Formula
C22H34N5O11PS2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCSC(=O)C(C)(C)O)OCCSC(=O)C(C)(C)O)N=[N+]=[N-]
InChI
InChI=1S/C22H34N5O11PS2/c1-13-11-27(20(31)24-17(13)28)16-10-14(25-26-23)15(38-16)12-37-39(34,35-6-8-40-18(29)21(2,3)32)36-7-9-41-19(30)22(4,5)33/h11,14-16,32-33H,6-10,12H2,1-5H3,(H,24,28,31)/t14-,15+,16+/m0/s1
InChIKey
HTJUUWZLAHWWQQ-ARFHVFGLSA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2-hydroxy-2-methylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 2-hydroxy-2-methylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.1434 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.15068 236.5
[M+Na]+ 662.13262 246.1
[M-H]- 638.13612 244.0
[M+NH4]+ 657.17722 247.1
[M+K]+ 678.10656 238.3
[M+H-H2O]+ 622.14066 221.1
[M+HCOO]- 684.14160 259.1
[M+CH3COO]- 698.15725 254.2
[M+Na-2H]- 660.11807 222.5
[M]+ 639.14285 234.9
[M]- 639.14395 234.9
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.