S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate

C26H45FN3O7PS — CID 58534095

IUPACS-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
SMILESCC[C@H]1O[C@](C)(n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(OCCOCCSC(=O)C(C)(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C26H45FN3O7PS/c1-10-19-21(22(27)26(9,36-19)29-12-11-20(31)28-24(29)33)37-38(30(17(2)3)18(4)5)35-14-13-34-15-16-39-23(32)25(6,7)8/h11-12,17-19,21-22H,10,13-16H2,1-9H3,(H,28,31,33)/t19-,21?,22+,26+,38?/m1/s1
InChIKeyGVOUWJKVYHVZMN-HZFIODTRSA-N
MW593.70 g/mol
LogP4.43
Rot. Bonds14

About S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate

S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate (PubChem CID 58534095) has the molecular formula C26H45FN3O7PS and a molecular weight of 593.70 g/mol. Its IUPAC name is S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
PubChem CID58534095
Molecular FormulaC26H45FN3O7PS
Molecular Weight593.70 g/mol
Exact Mass593.27
IUPAC NameS-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
SMILESCC[C@H]1O[C@](C)(n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(OCCOCCSC(=O)C(C)(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C26H45FN3O7PS/c1-10-19-21(22(27)26(9,36-19)29-12-11-20(31)28-24(29)33)37-38(30(17(2)3)18(4)5)35-14-13-34-15-16-39-23(32)25(6,7)8/h11-12,17-19,21-22H,10,13-16H2,1-9H3,(H,28,31,33)/t19-,21?,22+,26+,38?/m1/s1
InChIKeyGVOUWJKVYHVZMN-HZFIODTRSA-N
XLogP4.43
TPSA112.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71021956
2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide
CID 129062337
1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159009901
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
S-[2-[2-[[di(propan-2-yl)amino]-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxyethoxy]ethyl] propanethioate
CID 91397501
1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 159184781
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-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
CID 91087896
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-[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-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
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate (CID 58534095) is S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate is CC[C@H]1O[C@](C)(n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(OCCOCCSC(=O)C(C)(C)C)N(C(C)C)C(C)C.
What is the InChIKey of S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?
The InChIKey is GVOUWJKVYHVZMN-HZFIODTRSA-N. The full InChI is InChI=1S/C26H45FN3O7PS/c1-10-19-21(22(27)26(9,36-19)29-12-11-20(31)28-24(29)33)37-38(30(17(2)3)18(4)5)35-14-13-34-15-16-39-23(32)25(6,7)8/h11-12,17-19,21-22H,10,13-16H2,1-9H3,(H,28,31,33)/t19-,21?,22+,26+,38?/m1/s1.
What are the key properties of S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?
S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 593.70 g/mol, XLogP of 4.43, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[[(2R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluoro-5-methyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 58534095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).