1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C25H44N2O5 — CID 102464292

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C25H44N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31-19-22-21(28)17-23(32-22)27-18-20(2)24(29)26-25(27)30/h18,21-23,28H,3-17,19H2,1-2H3,(H,26,29,30)/t21-,22+,23+/m0/s1
InChIKeyRSOCHLOVSRGDSG-YTFSRNRJSA-N
MW452.64 g/mol
LogP4.60
Rot. Bonds17

About 1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 102464292) has the molecular formula C25H44N2O5 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID102464292
Molecular FormulaC25H44N2O5
Molecular Weight452.64 g/mol
Exact Mass452.33
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C25H44N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31-19-22-21(28)17-23(32-22)27-18-20(2)24(29)26-25(27)30/h18,21-23,28H,3-17,19H2,1-2H3,(H,26,29,30)/t21-,22+,23+/m0/s1
InChIKeyRSOCHLOVSRGDSG-YTFSRNRJSA-N
XLogP4.60
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
CID 175676040
1-[(2R,5R)-5-[[butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67779995
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2R,4S,5R)-4-hydroxy-5-[3-(1H-imidazol-5-yl)propoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54021172
[(2R,3S,5R)-5-[5-(dodecoxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 122193731
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] propyl hydrogen phosphate
CID 88558513
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 102464292) is 1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCCCCCCCCCCCCCCOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is RSOCHLOVSRGDSG-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H44N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31-19-22-21(28)17-23(32-22)27-18-20(2)24(29)26-25(27)30/h18,21-23,28H,3-17,19H2,1-2H3,(H,26,29,30)/t21-,22+,23+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 452.64 g/mol, XLogP of 4.60, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 102464292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).