1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one

C23H39FN2O5 — CID 118016696

IUPAC1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
SMILESCCCCOC[C@H]1O[C@@H](n2ccc(C)nc2=O)[C@](CF)(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C23H39FN2O5/c1-5-8-13-28-16-19-20(29-14-9-6-2)23(17-24,30-15-10-7-3)21(31-19)26-12-11-18(4)25-22(26)27/h11-12,19-21H,5-10,13-17H2,1-4H3/t19-,20-,21-,23-/m1/s1
InChIKeyYJUQOWWPFCJILX-YYTDSSBASA-N
MW442.57 g/mol
LogP3.98
Rot. Bonds15

About 1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one

1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one (PubChem CID 118016696) has the molecular formula C23H39FN2O5 and a molecular weight of 442.57 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
PubChem CID118016696
Molecular FormulaC23H39FN2O5
Molecular Weight442.57 g/mol
Exact Mass442.28
IUPAC Name1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
SMILESCCCCOC[C@H]1O[C@@H](n2ccc(C)nc2=O)[C@](CF)(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C23H39FN2O5/c1-5-8-13-28-16-19-20(29-14-9-6-2)23(17-24,30-15-10-7-3)21(31-19)26-12-11-18(4)25-22(26)27/h11-12,19-21H,5-10,13-17H2,1-4H3/t19-,20-,21-,23-/m1/s1
InChIKeyYJUQOWWPFCJILX-YYTDSSBASA-N
XLogP3.98
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 130425924
4-amino-1-[(2R,5R)-4-pentoxy-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 69432831
(2R,3R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-3-(fluoromethyl)oxolan-2-ol
CID 90339210
[(2R,3R,5R)-2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryloxymethyl]-4,4-difluoro-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl] nonadecanoate
CID 159173865
8-[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-3,4-bis(8-oxooctoxy)oxolan-2-yl]methoxy]octanal
CID 87785870
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 22792056
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
2,4-dimethylpyrimidine;(4S,5R)-5-ethyl-3,3-difluoro-2,4-dimethyloxolane;1-[(2R,4S,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one
CID 162086291
ethyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
CID 134571198
[(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate
CID 130425865
4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one
CID 90339254
(2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol
CID 70964687

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one (CID 118016696) is 1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one is CCCCOC[C@H]1O[C@@H](n2ccc(C)nc2=O)[C@](CF)(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one?
The InChIKey is YJUQOWWPFCJILX-YYTDSSBASA-N. The full InChI is InChI=1S/C23H39FN2O5/c1-5-8-13-28-16-19-20(29-14-9-6-2)23(17-24,30-15-10-7-3)21(31-19)26-12-11-18(4)25-22(26)27/h11-12,19-21H,5-10,13-17H2,1-4H3/t19-,20-,21-,23-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one?
1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one has a molecular weight of 442.57 g/mol, XLogP of 3.98, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one is sourced from PubChem (CID 118016696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).