N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide

C17H24F3N3O6S — CID 129144628

IUPACN-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide
SMILESCC(C)=CCN(CC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(S)NC1=O)C(=O)C(F)(F)F
InChIInChI=1S/C17H24F3N3O6S/c1-8(2)3-4-22(15(28)17(18,19)20)5-9-6-23(16(30)21-13(9)27)14-12(26)11(25)10(7-24)29-14/h3,6,10-12,14,16,24-26,30H,4-5,7H2,1-2H3,(H,21,27)/t10-,11?,12?,14-,16?/m1/s1
InChIKeyMRSFXDODDVJGLZ-MCCCWLQSSA-N
MW455.46 g/mol
LogP-0.69
Rot. Bonds6

About N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide

N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide (PubChem CID 129144628) has the molecular formula C17H24F3N3O6S and a molecular weight of 455.46 g/mol. Its IUPAC name is N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide.

Molecular Properties

Compound NameN-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide
PubChem CID129144628
Molecular FormulaC17H24F3N3O6S
Molecular Weight455.46 g/mol
Exact Mass455.13
IUPAC NameN-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide
SMILESCC(C)=CCN(CC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(S)NC1=O)C(=O)C(F)(F)F
InChIInChI=1S/C17H24F3N3O6S/c1-8(2)3-4-22(15(28)17(18,19)20)5-9-6-23(16(30)21-13(9)27)14-12(26)11(25)10(7-24)29-14/h3,6,10-12,14,16,24-26,30H,4-5,7H2,1-2H3,(H,21,27)/t10-,11?,12?,14-,16?/m1/s1
InChIKeyMRSFXDODDVJGLZ-MCCCWLQSSA-N
XLogP-0.69
TPSA122.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide?
The IUPAC name of N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide (CID 129144628) is N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide.
What is the SMILES notation for N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide?
The canonical SMILES for N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide is CC(C)=CCN(CC1=CN([C@@H]2O[C@H](CO)C(O)C2O)C(S)NC1=O)C(=O)C(F)(F)F.
What is the InChIKey of N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide?
The InChIKey is MRSFXDODDVJGLZ-MCCCWLQSSA-N. The full InChI is InChI=1S/C17H24F3N3O6S/c1-8(2)3-4-22(15(28)17(18,19)20)5-9-6-23(16(30)21-13(9)27)14-12(26)11(25)10(7-24)29-14/h3,6,10-12,14,16,24-26,30H,4-5,7H2,1-2H3,(H,21,27)/t10-,11?,12?,14-,16?/m1/s1.
What are the key properties of N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide?
N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide has a molecular weight of 455.46 g/mol, XLogP of -0.69, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2-sulfanyl-1,2-dihydropyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide is sourced from PubChem (CID 129144628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).