4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one

C13H18F3N3O5 — CID 57319292

IUPAC4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)C(O)C2O)cc1CCCC(F)(F)F
InChIInChI=1S/C13H18F3N3O5/c14-13(15,16)3-1-2-6-4-19(12(23)18-10(6)17)11-9(22)8(21)7(5-20)24-11/h4,7-9,11,20-22H,1-3,5H2,(H2,17,18,23)/t7-,8?,9?,11-/m1/s1
InChIKeyHHYIDWBTNUCLBV-NHSUTOTLSA-N
MW353.30 g/mol
LogP-0.68
Rot. Bonds5

About 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one

4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one (PubChem CID 57319292) has the molecular formula C13H18F3N3O5 and a molecular weight of 353.30 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one
PubChem CID57319292
Molecular FormulaC13H18F3N3O5
Molecular Weight353.30 g/mol
Exact Mass353.12
IUPAC Name4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)C(O)C2O)cc1CCCC(F)(F)F
InChIInChI=1S/C13H18F3N3O5/c14-13(15,16)3-1-2-6-4-19(12(23)18-10(6)17)11-9(22)8(21)7(5-20)24-11/h4,7-9,11,20-22H,1-3,5H2,(H2,17,18,23)/t7-,8?,9?,11-/m1/s1
InChIKeyHHYIDWBTNUCLBV-NHSUTOTLSA-N
XLogP-0.68
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 140676567
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one
CID 57036725
4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70562905
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylpent-2-enyl)pyrimidin-2-one
CID 54392400
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidin-2-one;phosphono dihydrogen phosphate
CID 89396855
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[3-(dimethylamino)-2-methylpropyl]pyrimidin-2-one
CID 70570326
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 90686377
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;trihydroxy(sulfanylidene)-λ5-phosphane
CID 121380323

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one (CID 57319292) is 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@H](CO)C(O)C2O)cc1CCCC(F)(F)F.
What is the InChIKey of 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one?
The InChIKey is HHYIDWBTNUCLBV-NHSUTOTLSA-N. The full InChI is InChI=1S/C13H18F3N3O5/c14-13(15,16)3-1-2-6-4-19(12(23)18-10(6)17)11-9(22)8(21)7(5-20)24-11/h4,7-9,11,20-22H,1-3,5H2,(H2,17,18,23)/t7-,8?,9?,11-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one?
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one has a molecular weight of 353.30 g/mol, XLogP of -0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4,4,4-trifluorobutyl)pyrimidin-2-one is sourced from PubChem (CID 57319292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).