[1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid

C16H27F2N2O5PS — CID 57343542

IUPAC[1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid
SMILESCc1cn(CCCCCCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H27F2N2O5PS/c1-13-12-20(15(22)19-14(13)21)9-5-2-3-6-10-27-11-7-4-8-16(17,18)26(23,24)25/h12H,2-11H2,1H3,(H,19,21,22)(H2,23,24,25)
InChIKeyUAAYWCSMROQACZ-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.08
Rot. Bonds13

About [1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid

[1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid (PubChem CID 57343542) has the molecular formula C16H27F2N2O5PS and a molecular weight of 428.44 g/mol. Its IUPAC name is [1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid.

Molecular Properties

Compound Name[1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid
PubChem CID57343542
Molecular FormulaC16H27F2N2O5PS
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Name[1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid
SMILESCc1cn(CCCCCCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C16H27F2N2O5PS/c1-13-12-20(15(22)19-14(13)21)9-5-2-3-6-10-27-11-7-4-8-16(17,18)26(23,24)25/h12H,2-11H2,1H3,(H,19,21,22)(H2,23,24,25)
InChIKeyUAAYWCSMROQACZ-UHFFFAOYSA-N
XLogP3.08
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.08
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-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid?
The IUPAC name of [1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid (CID 57343542) is [1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid.
What is the SMILES notation for [1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid?
The canonical SMILES for [1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid is Cc1cn(CCCCCCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid?
The InChIKey is UAAYWCSMROQACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N2O5PS/c1-13-12-20(15(22)19-14(13)21)9-5-2-3-6-10-27-11-7-4-8-16(17,18)26(23,24)25/h12H,2-11H2,1H3,(H,19,21,22)(H2,23,24,25).
What are the key properties of [1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid?
[1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid has a molecular weight of 428.44 g/mol, XLogP of 3.08, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-5-[6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylsulfanyl]pentyl]phosphonic acid is sourced from PubChem (CID 57343542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).