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

C16H24N2O4S2 — CID 25010354

IUPAC1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCCCCCSSC1=C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C16H24N2O4S2/c1-3-4-5-6-7-23-24-13-8-14(22-12(13)10-19)18-9-11(2)15(20)17-16(18)21/h8-9,12,14,19H,3-7,10H2,1-2H3,(H,17,20,21)/t12-,14-/m1/s1
InChIKeyICHHABABGNJOTI-TZMCWYRMSA-N
MW372.51 g/mol
LogP2.58
Rot. Bonds9

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

1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 25010354) has the molecular formula C16H24N2O4S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID25010354
Molecular FormulaC16H24N2O4S2
Molecular Weight372.51 g/mol
Exact Mass372.12
IUPAC Name1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCCCCCSSC1=C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C16H24N2O4S2/c1-3-4-5-6-7-23-24-13-8-14(22-12(13)10-19)18-9-11(2)15(20)17-16(18)21/h8-9,12,14,19H,3-7,10H2,1-2H3,(H,17,20,21)/t12-,14-/m1/s1
InChIKeyICHHABABGNJOTI-TZMCWYRMSA-N
XLogP2.58
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.58
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'}

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Related Compounds

1-[(2R,5R)-4-(6-hydroxyhexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 25010520
1-[(2R)-5-(hydroxymethyl)-4-(octyldisulfanyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 143565398
1-[4-azido-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 20846027
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
1-[(2R,5S)-5-(hydroxy(113C)methyl)-(2,3,4,5-13C4)2,5-dihydrofuran-2-yl]-5-methyl(613C,1,3-15N2)pyrimidine-2,4-dione
CID 11042603
[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
CID 22209726
1-[(2R,5S)-5-(hydroxymethyl)-3-tributylstannyl-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 11081824
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione (CID 25010354) is 1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is CCCCCCSSC1=C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ICHHABABGNJOTI-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H24N2O4S2/c1-3-4-5-6-7-23-24-13-8-14(22-12(13)10-19)18-9-11(2)15(20)17-16(18)21/h8-9,12,14,19H,3-7,10H2,1-2H3,(H,17,20,21)/t12-,14-/m1/s1.
What are the key properties of 1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 372.51 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-(hexyldisulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 25010354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).