1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione

C24H35FN2O6 — CID 118431341

IUPAC1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1c(=O)c(F)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O
InChIInChI=1S/C24H35FN2O6/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-26-22(31)18(25)13-27(24(26)32)23-21(30)20(29)19(14-28)33-23/h7,9,11,13,19-21,23,28-30H,5-6,8,10,12,14H2,1-4H3/b16-9+,17-11+/t19-,20-,21+,23-/m1/s1
InChIKeyAGCLCFXFVATFCG-FUBRQBAUSA-N
MW466.55 g/mol
LogP2.18
Rot. Bonds10

About 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione

1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione (PubChem CID 118431341) has the molecular formula C24H35FN2O6 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione
PubChem CID118431341
Molecular FormulaC24H35FN2O6
Molecular Weight466.55 g/mol
Exact Mass466.25
IUPAC Name1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1c(=O)c(F)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O
InChIInChI=1S/C24H35FN2O6/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-26-22(31)18(25)13-27(24(26)32)23-21(30)20(29)19(14-28)33-23/h7,9,11,13,19-21,23,28-30H,5-6,8,10,12,14H2,1-4H3/b16-9+,17-11+/t19-,20-,21+,23-/m1/s1
InChIKeyAGCLCFXFVATFCG-FUBRQBAUSA-N
XLogP2.18
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione (CID 118431341) is 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1c(=O)c(F)cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O.
What is the InChIKey of 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
The InChIKey is AGCLCFXFVATFCG-FUBRQBAUSA-N. The full InChI is InChI=1S/C24H35FN2O6/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-26-22(31)18(25)13-27(24(26)32)23-21(30)20(29)19(14-28)33-23/h7,9,11,13,19-21,23,28-30H,5-6,8,10,12,14H2,1-4H3/b16-9+,17-11+/t19-,20-,21+,23-/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione has a molecular weight of 466.55 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione is sourced from PubChem (CID 118431341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).