1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione

C12H11F7N2O6 — CID 22214244

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F7N2O6/c13-10(14,11(15,16)12(17,18)19)3-1-21(9(26)20-7(3)25)8-6(24)5(23)4(2-22)27-8/h1,4-6,8,22-24H,2H2,(H,20,25,26)/t4-,5-,6-,8-/m1/s1
InChIKeyFAODJOVFCLFVEG-UAKXSSHOSA-N
MW412.21 g/mol
LogP-0.56
Rot. Bonds4

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione (PubChem CID 22214244) has the molecular formula C12H11F7N2O6 and a molecular weight of 412.21 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione
PubChem CID22214244
Molecular FormulaC12H11F7N2O6
Molecular Weight412.21 g/mol
Exact Mass412.05
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F7N2O6/c13-10(14,11(15,16)12(17,18)19)3-1-21(9(26)20-7(3)25)8-6(24)5(23)4(2-22)27-8/h1,4-6,8,22-24H,2H2,(H,20,25,26)/t4-,5-,6-,8-/m1/s1
InChIKeyFAODJOVFCLFVEG-UAKXSSHOSA-N
XLogP-0.56
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2,2,3,3,3-pentafluoropropyl)pyrimidine-2,4-dione
CID 23263688
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione
CID 575916
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
5-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7272022
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylpyrimidine-2,4-dione
CID 57263964
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
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
5-amino-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 125183085

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione (CID 22214244) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione?
The InChIKey is FAODJOVFCLFVEG-UAKXSSHOSA-N. The full InChI is InChI=1S/C12H11F7N2O6/c13-10(14,11(15,16)12(17,18)19)3-1-21(9(26)20-7(3)25)8-6(24)5(23)4(2-22)27-8/h1,4-6,8,22-24H,2H2,(H,20,25,26)/t4-,5-,6-,8-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione has a molecular weight of 412.21 g/mol, XLogP of -0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 22214244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).