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

C14H23F2N2O5PS — CID 57343541

IUPAC[1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid
SMILESCc1cn(CCCCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C14H23F2N2O5PS/c1-11-10-18(13(20)17-12(11)19)7-3-5-9-25-8-4-2-6-14(15,16)24(21,22)23/h10H,2-9H2,1H3,(H,17,19,20)(H2,21,22,23)
InChIKeyYSCAITJHRYGAQR-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.30
Rot. Bonds11

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

[1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid (PubChem CID 57343541) has the molecular formula C14H23F2N2O5PS and a molecular weight of 400.38 g/mol. Its IUPAC name is [1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid.

Molecular Properties

Compound Name[1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid
PubChem CID57343541
Molecular FormulaC14H23F2N2O5PS
Molecular Weight400.38 g/mol
Exact Mass400.10
IUPAC Name[1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid
SMILESCc1cn(CCCCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C14H23F2N2O5PS/c1-11-10-18(13(20)17-12(11)19)7-3-5-9-25-8-4-2-6-14(15,16)24(21,22)23/h10H,2-9H2,1H3,(H,17,19,20)(H2,21,22,23)
InChIKeyYSCAITJHRYGAQR-UHFFFAOYSA-N
XLogP2.30
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.30
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-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid?
The IUPAC name of [1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid (CID 57343541) is [1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid.
What is the SMILES notation for [1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid?
The canonical SMILES for [1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid is Cc1cn(CCCCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid?
The InChIKey is YSCAITJHRYGAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N2O5PS/c1-11-10-18(13(20)17-12(11)19)7-3-5-9-25-8-4-2-6-14(15,16)24(21,22)23/h10H,2-9H2,1H3,(H,17,19,20)(H2,21,22,23).
What are the key properties of [1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid?
[1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid has a molecular weight of 400.38 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-5-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylsulfanyl]pentyl]phosphonic acid is sourced from PubChem (CID 57343541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).