S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate

C28H46FN2O9PS2 — CID 123301172

IUPACS-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate
SMILESCC1CC(F)(COP(=O)(OCCCCSC(=O)C(C)(C)C)OCCCCSC(=O)C(C)(C)C)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C28H46FN2O9PS2/c1-20-18-28(29,40-22(20)31-13-12-21(32)30-25(31)35)19-39-41(36,37-14-8-10-16-42-23(33)26(2,3)4)38-15-9-11-17-43-24(34)27(5,6)7/h12-13,20,22H,8-11,14-19H2,1-7H3,(H,30,32,35)
InChIKeyXSKSDRDYDXOKHR-UHFFFAOYSA-N
MW668.79 g/mol
LogP6.09
Rot. Bonds16

About S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate

S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate (PubChem CID 123301172) has the molecular formula C28H46FN2O9PS2 and a molecular weight of 668.79 g/mol. Its IUPAC name is S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate
PubChem CID123301172
Molecular FormulaC28H46FN2O9PS2
Molecular Weight668.79 g/mol
Exact Mass668.24
IUPAC NameS-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate
SMILESCC1CC(F)(COP(=O)(OCCCCSC(=O)C(C)(C)C)OCCCCSC(=O)C(C)(C)C)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C28H46FN2O9PS2/c1-20-18-28(29,40-22(20)31-13-12-21(32)30-25(31)35)19-39-41(36,37-14-8-10-16-42-23(33)26(2,3)4)38-15-9-11-17-43-24(34)27(5,6)7/h12-13,20,22H,8-11,14-19H2,1-7H3,(H,30,32,35)
InChIKeyXSKSDRDYDXOKHR-UHFFFAOYSA-N
XLogP6.09
TPSA142.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 118016803
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate
CID 123873017
S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 118596031
S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
CID 123254849
[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
CID 144828889
[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate
CID 160793668
S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 56834059
S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 118596032
[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123399851
[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate
CID 123883629
propan-2-yl (2R)-2-[[[(2S,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 144853972

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate (CID 123301172) is S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate is CC1CC(F)(COP(=O)(OCCCCSC(=O)C(C)(C)C)OCCCCSC(=O)C(C)(C)C)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate?
The InChIKey is XSKSDRDYDXOKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46FN2O9PS2/c1-20-18-28(29,40-22(20)31-13-12-21(32)30-25(31)35)19-39-41(36,37-14-8-10-16-42-23(33)26(2,3)4)38-15-9-11-17-43-24(34)27(5,6)7/h12-13,20,22H,8-11,14-19H2,1-7H3,(H,30,32,35).
What are the key properties of S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate?
S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate has a molecular weight of 668.79 g/mol, XLogP of 6.09, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 123301172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).