[1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid

C13H21F2N2O5PS — CID 57343540

IUPAC[1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid
SMILESCc1cn(CCCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H21F2N2O5PS/c1-10-9-17(12(19)16-11(10)18)6-4-8-24-7-3-2-5-13(14,15)23(20,21)22/h9H,2-8H2,1H3,(H,16,18,19)(H2,20,21,22)
InChIKeyPVEKCFCKIIUAGS-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.91
Rot. Bonds10

About [1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid

[1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid (PubChem CID 57343540) has the molecular formula C13H21F2N2O5PS and a molecular weight of 386.36 g/mol. Its IUPAC name is [1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid.

Molecular Properties

Compound Name[1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid
PubChem CID57343540
Molecular FormulaC13H21F2N2O5PS
Molecular Weight386.36 g/mol
Exact Mass386.09
IUPAC Name[1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid
SMILESCc1cn(CCCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H21F2N2O5PS/c1-10-9-17(12(19)16-11(10)18)6-4-8-24-7-3-2-5-13(14,15)23(20,21)22/h9H,2-8H2,1H3,(H,16,18,19)(H2,20,21,22)
InChIKeyPVEKCFCKIIUAGS-UHFFFAOYSA-N
XLogP1.91
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.91
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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Related Compounds

1-[3-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]sulfanylpropyl]-5-methylpyrimidine-2,4-dione
CID 57343380
5-methyl-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
CID 20727875
1-(5-chloropentyl)-5-methylpyrimidine-2,4-dione
CID 59337581
2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate
CID 151243454
1-[3-(1-hydroxycyclopropyl)propyl]-5-methylpyrimidine-2,4-dione
CID 10585230
1-(3-fluoropropyl)-5-methylpyrimidine-2,4-dione;methoxymethylphosphonous acid
CID 142308782
1-(2-ethylsulfanylethoxymethyl)-5-methylpyrimidine-2,4-dione
CID 11507020
5-methyl-1-undec-10-enylpyrimidine-2,4-dione
CID 102262411
[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclopentyl]phosphonic acid
CID 46231729
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid
CID 501412
5-methyl-1-[4-(2-methylprop-2-enoxy)butyl]pyrimidine-2,4-dione
CID 118938736
1-[3-[2-[dimethyl(propan-2-yl)silyl]ethylsulfanyl]propyl]-5-fluoropyrimidine-2,4-dione
CID 10359442

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid?
The IUPAC name of [1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid (CID 57343540) is [1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid.
What is the SMILES notation for [1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid?
The canonical SMILES for [1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid is Cc1cn(CCCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid?
The InChIKey is PVEKCFCKIIUAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N2O5PS/c1-10-9-17(12(19)16-11(10)18)6-4-8-24-7-3-2-5-13(14,15)23(20,21)22/h9H,2-8H2,1H3,(H,16,18,19)(H2,20,21,22).
What are the key properties of [1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid?
[1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid has a molecular weight of 386.36 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-5-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propylsulfanyl]pentyl]phosphonic acid is sourced from PubChem (CID 57343540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).