1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

C18H28N2O4S2 — CID 143565398

IUPAC1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCCCCCCCSSC1=C(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C1
InChIInChI=1S/C18H28N2O4S2/c1-3-4-5-6-7-8-9-25-26-15-10-16(24-14(15)12-21)20-11-13(2)17(22)19-18(20)23/h11,16,21H,3-10,12H2,1-2H3,(H,19,22,23)/t16-/m1/s1
InChIKeyIVVJPVBPONFPRH-MRXNPFEDSA-N
MW400.57 g/mol
LogP3.71
Rot. Bonds11

About 1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 143565398) has the molecular formula C18H28N2O4S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID143565398
Molecular FormulaC18H28N2O4S2
Molecular Weight400.57 g/mol
Exact Mass400.15
IUPAC Name1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCCCCCCCSSC1=C(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C1
InChIInChI=1S/C18H28N2O4S2/c1-3-4-5-6-7-8-9-25-26-15-10-16(24-14(15)12-21)20-11-13(2)17(22)19-18(20)23/h11,16,21H,3-10,12H2,1-2H3,(H,19,22,23)/t16-/m1/s1
InChIKeyIVVJPVBPONFPRH-MRXNPFEDSA-N
XLogP3.71
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 25010354
1-[(2R)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfanylsulfinyl-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 143565402
1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 25010520
1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102464292
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] octyl hydrogen phosphate
CID 102192256
[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
CID 22209726
[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-trimethylazanium
CID 140867479
1-[(1S)-3-(hydroxymethyl)cyclopent-3-en-1-yl]-5-methylpyrimidine-2,4-dione
CID 11009540
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (CID 143565398) is 1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is CCCCCCCCSSC1=C(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C1.
What is the InChIKey of 1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is IVVJPVBPONFPRH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O4S2/c1-3-4-5-6-7-8-9-25-26-15-10-16(24-14(15)12-21)20-11-13(2)17(22)19-18(20)23/h11,16,21H,3-10,12H2,1-2H3,(H,19,22,23)/t16-/m1/s1.
What are the key properties of 1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 400.57 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 143565398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).