actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C11H11Ac2FN2O5 — CID 59968642

IUPACactinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESC#C[C@]1(CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O.[Ac].[Ac]
InChIInChI=1S/C11H11FN2O5.2Ac/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18;;/h1,4,7-8,15-16H,3,5H2,(H,13,17,18);;/t7?,8-,11-;;/m1../s1
InChIKeyMIPUSYGIYLVGSE-KYDJVZKRSA-N
MW724.22 g/mol
LogP-1.68
Rot. Bonds2

About actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 59968642) has the molecular formula C11H11Ac2FN2O5 and a molecular weight of 724.22 g/mol. Its IUPAC name is actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Nameactinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID59968642
Molecular FormulaC11H11Ac2FN2O5
Molecular Weight724.22 g/mol
Exact Mass724.12
IUPAC Nameactinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESC#C[C@]1(CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O.[Ac].[Ac]
InChIInChI=1S/C11H11FN2O5.2Ac/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18;;/h1,4,7-8,15-16H,3,5H2,(H,13,17,18);;/t7?,8-,11-;;/m1../s1
InChIKeyMIPUSYGIYLVGSE-KYDJVZKRSA-N
XLogP-1.68
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.22
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 176809485
5-bromo-1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 176809437
1-[(2R,5R)-5-ethynyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87175436
4-amino-5-ethyl-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-(2-bromoethenyl)-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;5-ethyl-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;5-ethynyl-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 158457190
1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 59968629
1-[(2R,4S,5S)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 170212957
[(2R,3R,5R)-2-ethynyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11588761
1-[(2S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16719922
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135439474
(2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677764
[(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate
CID 162744420
7-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137159485

Frequently Asked Questions

What is the IUPAC name of actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 59968642) is actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is C#C[C@]1(CO)O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O.[Ac].[Ac].
What is the InChIKey of actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is MIPUSYGIYLVGSE-KYDJVZKRSA-N. The full InChI is InChI=1S/C11H11FN2O5.2Ac/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18;;/h1,4,7-8,15-16H,3,5H2,(H,13,17,18);;/t7?,8-,11-;;/m1../s1.
What are the key properties of actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 724.22 g/mol, XLogP of -1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 59968642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).