S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C24H38FN2O10PS2 — CID 144828766

IUPACS-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@]1(F)C[C@@](C)(O)[C@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C24H38FN2O10PS2/c1-21(2,3)18(29)39-12-10-34-38(33,35-11-13-40-19(30)22(4,5)6)36-15-24(25)14-23(7,32)17(37-24)27-9-8-16(28)26-20(27)31/h8-9,17,32H,10-15H2,1-7H3,(H,26,28,31)/t17-,23-,24+/m1/s1
InChIKeyNRDBXZXVBGPYNT-VEYWIMSWSA-N
MW628.68 g/mol
LogP3.64
Rot. Bonds12

About S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 144828766) has the molecular formula C24H38FN2O10PS2 and a molecular weight of 628.68 g/mol. Its IUPAC name is S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID144828766
Molecular FormulaC24H38FN2O10PS2
Molecular Weight628.68 g/mol
Exact Mass628.17
IUPAC NameS-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@]1(F)C[C@@](C)(O)[C@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C24H38FN2O10PS2/c1-21(2,3)18(29)39-12-10-34-38(33,35-11-13-40-19(30)22(4,5)6)36-15-24(25)14-23(7,32)17(37-24)27-9-8-16(28)26-20(27)31/h8-9,17,32H,10-15H2,1-7H3,(H,26,28,31)/t17-,23-,24+/m1/s1
InChIKeyNRDBXZXVBGPYNT-VEYWIMSWSA-N
XLogP3.64
TPSA163.22 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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
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
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
[[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
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
S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 123748150
[[(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
propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 123754513
propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-4-chloro-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 154999108
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

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 144828766) is S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@]1(F)C[C@@](C)(O)[C@H](n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is NRDBXZXVBGPYNT-VEYWIMSWSA-N. The full InChI is InChI=1S/C24H38FN2O10PS2/c1-21(2,3)18(29)39-12-10-34-38(33,35-11-13-40-19(30)22(4,5)6)36-15-24(25)14-23(7,32)17(37-24)27-9-8-16(28)26-20(27)31/h8-9,17,32H,10-15H2,1-7H3,(H,26,28,31)/t17-,23-,24+/m1/s1.
What are the key properties of S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 628.68 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 144828766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).