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

C24H38FN2O11PS2 — CID 118016803

IUPACS-[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
SMILESCC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@]1(F)OC(n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C24H38FN2O11PS2/c1-21(2,3)18(30)40-12-10-35-39(34,36-11-13-41-19(31)22(4,5)6)37-14-24(25)16(29)23(7,33)17(38-24)27-9-8-15(28)26-20(27)32/h8-9,16-17,29,33H,10-14H2,1-7H3,(H,26,28,32)/t16-,17?,23+,24+/m0/s1
InChIKeyIOTGCSXJMDNDDI-LOBYNPTRSA-N
MW644.68 g/mol
LogP2.61
Rot. Bonds12

About 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

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 (PubChem CID 118016803) has the molecular formula C24H38FN2O11PS2 and a molecular weight of 644.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID118016803
Molecular FormulaC24H38FN2O11PS2
Molecular Weight644.68 g/mol
Exact Mass644.16
IUPAC NameS-[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
SMILESCC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@]1(F)OC(n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C24H38FN2O11PS2/c1-21(2,3)18(30)40-12-10-35-39(34,36-11-13-41-19(31)22(4,5)6)37-14-24(25)16(29)23(7,33)17(38-24)27-9-8-15(28)26-20(27)32/h8-9,16-17,29,33H,10-14H2,1-7H3,(H,26,28,32)/t16-,17?,23+,24+/m0/s1
InChIKeyIOTGCSXJMDNDDI-LOBYNPTRSA-N
XLogP2.61
TPSA183.45 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

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
[[(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-[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-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
CID 161049021
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-[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
[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 137453953
sodium;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2,2-dihydroxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-[2-[[(3aR,4R,6S,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-fluoro-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;1-[(3aR,4R,6S,6aS)-6-fluoro-6-(hydroxymethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2,2-dimethylpropanethioate;2,2-dimethylpropanoyl chloride;S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate;S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 159458347
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118126496
propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-1,3-oxathiolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 123216686
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 118126427
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@]1(F)OC(n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is IOTGCSXJMDNDDI-LOBYNPTRSA-N. The full InChI is InChI=1S/C24H38FN2O11PS2/c1-21(2,3)18(30)40-12-10-35-39(34,36-11-13-41-19(31)22(4,5)6)37-14-24(25)16(29)23(7,33)17(38-24)27-9-8-15(28)26-20(27)32/h8-9,16-17,29,33H,10-14H2,1-7H3,(H,26,28,32)/t16-,17?,23+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 644.68 g/mol, XLogP of 2.61, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118016803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).