5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C13H19N2O5P — CID 58672729

IUPAC5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[3H]POCC1OC(n2cc(/C=C/CC)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C13H19N2O5P/c1-2-3-4-8-6-15(13(18)14-12(8)17)11-5-9(16)10(20-11)7-19-21/h3-4,6,9-11,16H,2,5,7,21H2,1H3,(H,14,17,18)/b4-3+/i21T
InChIKeyAQYZVJPNNINVOT-AXAIEFMDSA-N
MW316.29 g/mol
LogP0.41
Rot. Bonds6

About 5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 58672729) has the molecular formula C13H19N2O5P and a molecular weight of 316.29 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID58672729
Molecular FormulaC13H19N2O5P
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Name5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[3H]POCC1OC(n2cc(/C=C/CC)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C13H19N2O5P/c1-2-3-4-8-6-15(13(18)14-12(8)17)11-5-9(16)10(20-11)7-19-21/h3-4,6,9-11,16H,2,5,7,21H2,1H3,(H,14,17,18)/b4-3+/i21T
InChIKeyAQYZVJPNNINVOT-AXAIEFMDSA-N
XLogP0.41
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-but-1-enyl]-1-(5-ethyl-4-hydroxyoxolan-2-yl)pyrimidine-2,4-dione
CID 20662327
(E)-N-[3-[1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 123144001
5-hept-1-enyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67117306
4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90974054
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 171991244
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-trimethylsilylethenyl]pyrimidine-2,4-dione
CID 10758516
[[[5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 58672788
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-5-[(2-chloro-1-ethoxyethoxy)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 88726970
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate
CID 173431508
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 58672729) is 5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is [3H]POCC1OC(n2cc(/C=C/CC)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of 5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is AQYZVJPNNINVOT-AXAIEFMDSA-N. The full InChI is InChI=1S/C13H19N2O5P/c1-2-3-4-8-6-15(13(18)14-12(8)17)11-5-9(16)10(20-11)7-19-21/h3-4,6,9-11,16H,2,5,7,21H2,1H3,(H,14,17,18)/b4-3+/i21T.
What are the key properties of 5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 316.29 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 58672729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).