S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate

C17H27FN3O7PS — CID 88938343

IUPACS-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(OCCSC(C)=O)N(C)C)C(C)(O)[C@@H]1F
InChIInChI=1S/C17H27FN3O7PS/c1-11-19-14(23)6-7-21(11)16-15(18)17(3,24)13(28-16)10-27-29(25,20(4)5)26-8-9-30-12(2)22/h6-7,13,15-16,24H,1,8-10H2,2-5H3,(H,19,23)/t13-,15-,16-,17?,29?/m1/s1
InChIKeySKUGTBRHHRBNLJ-WCRLRKQPSA-N
MW467.46 g/mol
LogP1.20
Rot. Bonds9

About S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate

S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate (PubChem CID 88938343) has the molecular formula C17H27FN3O7PS and a molecular weight of 467.46 g/mol. Its IUPAC name is S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate
PubChem CID88938343
Molecular FormulaC17H27FN3O7PS
Molecular Weight467.46 g/mol
Exact Mass467.13
IUPAC NameS-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(OCCSC(C)=O)N(C)C)C(C)(O)[C@@H]1F
InChIInChI=1S/C17H27FN3O7PS/c1-11-19-14(23)6-7-21(11)16-15(18)17(3,24)13(28-16)10-27-29(25,20(4)5)26-8-9-30-12(2)22/h6-7,13,15-16,24H,1,8-10H2,2-5H3,(H,19,23)/t13-,15-,16-,17?,29?/m1/s1
InChIKeySKUGTBRHHRBNLJ-WCRLRKQPSA-N
XLogP1.20
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate?
The IUPAC name of S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate (CID 88938343) is S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate.
What is the SMILES notation for S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate?
The canonical SMILES for S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate is C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(OCCSC(C)=O)N(C)C)C(C)(O)[C@@H]1F.
What is the InChIKey of S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate?
The InChIKey is SKUGTBRHHRBNLJ-WCRLRKQPSA-N. The full InChI is InChI=1S/C17H27FN3O7PS/c1-11-19-14(23)6-7-21(11)16-15(18)17(3,24)13(28-16)10-27-29(25,20(4)5)26-8-9-30-12(2)22/h6-7,13,15-16,24H,1,8-10H2,2-5H3,(H,19,23)/t13-,15-,16-,17?,29?/m1/s1.
What are the key properties of S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate?
S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate has a molecular weight of 467.46 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate is sourced from PubChem (CID 88938343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).