[1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid

C12H19F2N2O5PS — CID 57343539

IUPAC[1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid
SMILESCc1cn(CCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H19F2N2O5PS/c1-9-8-16(11(18)15-10(9)17)5-7-23-6-3-2-4-12(13,14)22(19,20)21/h8H,2-7H2,1H3,(H,15,17,18)(H2,19,20,21)
InChIKeyHJHYHMJKEHEDAH-UHFFFAOYSA-N
MW372.33 g/mol
LogP1.52
Rot. Bonds9

About [1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid

[1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid (PubChem CID 57343539) has the molecular formula C12H19F2N2O5PS and a molecular weight of 372.33 g/mol. Its IUPAC name is [1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid.

Molecular Properties

Compound Name[1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid
PubChem CID57343539
Molecular FormulaC12H19F2N2O5PS
Molecular Weight372.33 g/mol
Exact Mass372.07
IUPAC Name[1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid
SMILESCc1cn(CCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H19F2N2O5PS/c1-9-8-16(11(18)15-10(9)17)5-7-23-6-3-2-4-12(13,14)22(19,20)21/h8H,2-7H2,1H3,(H,15,17,18)(H2,19,20,21)
InChIKeyHJHYHMJKEHEDAH-UHFFFAOYSA-N
XLogP1.52
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid?
The IUPAC name of [1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid (CID 57343539) is [1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid.
What is the SMILES notation for [1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid?
The canonical SMILES for [1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid is Cc1cn(CCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid?
The InChIKey is HJHYHMJKEHEDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N2O5PS/c1-9-8-16(11(18)15-10(9)17)5-7-23-6-3-2-4-12(13,14)22(19,20)21/h8H,2-7H2,1H3,(H,15,17,18)(H2,19,20,21).
What are the key properties of [1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid?
[1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid has a molecular weight of 372.33 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl]pentyl]phosphonic acid is sourced from PubChem (CID 57343539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).