1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione

C36H61FN2O6 — CID 154956753

IUPAC1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione
SMILESCCCC1(CCC)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)n(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c1=O
InChIInChI=1S/C36H61FN2O6/c1-8-20-36(21-9-2)44-31-30(24-40)43-34(32(31)45-36)39-23-29(37)33(41)38(35(39)42)22-19-28(7)18-12-17-27(6)16-11-15-26(5)14-10-13-25(3)4/h19,23,25-27,30-32,34,40H,8-18,20-22,24H2,1-7H3/t26?,27?,30-,31-,32-,34-/m1/s1
InChIKeyNMHDTHXLIBIYJU-QHPMKVRVSA-N
MW636.89 g/mol
LogP7.50
Rot. Bonds20

About 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione (PubChem CID 154956753) has the molecular formula C36H61FN2O6 and a molecular weight of 636.89 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione
PubChem CID154956753
Molecular FormulaC36H61FN2O6
Molecular Weight636.89 g/mol
Exact Mass636.45
IUPAC Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione
SMILESCCCC1(CCC)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)n(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c1=O
InChIInChI=1S/C36H61FN2O6/c1-8-20-36(21-9-2)44-31-30(24-40)43-34(32(31)45-36)39-23-29(37)33(41)38(35(39)42)22-19-28(7)18-12-17-27(6)16-11-15-26(5)14-10-13-25(3)4/h19,23,25-27,30-32,34,40H,8-18,20-22,24H2,1-7H3/t26?,27?,30-,31-,32-,34-/m1/s1
InChIKeyNMHDTHXLIBIYJU-QHPMKVRVSA-N
XLogP7.50
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.89
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-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-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione
CID 118431330
5-fluoro-1-[6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrimidine-2,4-dione
CID 123257883
ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate
CID 76685113
1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 118444761
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione
CID 10569140
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050
5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 22814532
3-[(2S,4S,6S)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoic acid
CID 118271748
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione
CID 164756235
2-(3,7,11,15-tetramethylhexadec-2-enyl)isoindole-1,3-dione
CID 175607133
5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67846494

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione (CID 154956753) is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione is CCCC1(CCC)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)n(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c1=O.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione?
The InChIKey is NMHDTHXLIBIYJU-QHPMKVRVSA-N. The full InChI is InChI=1S/C36H61FN2O6/c1-8-20-36(21-9-2)44-31-30(24-40)43-34(32(31)45-36)39-23-29(37)33(41)38(35(39)42)22-19-28(7)18-12-17-27(6)16-11-15-26(5)14-10-13-25(3)4/h19,23,25-27,30-32,34,40H,8-18,20-22,24H2,1-7H3/t26?,27?,30-,31-,32-,34-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione has a molecular weight of 636.89 g/mol, XLogP of 7.50, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione is sourced from PubChem (CID 154956753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).