[(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane

C13H24N3O4P — CID 67140174

IUPAC[(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane
SMILESCCCC.Nc1ccn(C/C=C/CCP(=O)(O)O)c(=O)n1
InChIInChI=1S/C9H14N3O4P.C4H10/c10-8-4-6-12(9(13)11-8)5-2-1-3-7-17(14,15)16;1-3-4-2/h1-2,4,6H,3,5,7H2,(H2,10,11,13)(H2,14,15,16);3-4H2,1-2H3/b2-1+;
InChIKeySHLUUEZUAWNLOD-TYYBGVCCSA-N
MW317.33 g/mol
LogP1.76
Rot. Bonds6

About [(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane

[(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane (PubChem CID 67140174) has the molecular formula C13H24N3O4P and a molecular weight of 317.33 g/mol. Its IUPAC name is [(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane.

Molecular Properties

Compound Name[(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane
PubChem CID67140174
Molecular FormulaC13H24N3O4P
Molecular Weight317.33 g/mol
Exact Mass317.15
IUPAC Name[(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane
SMILESCCCC.Nc1ccn(C/C=C/CCP(=O)(O)O)c(=O)n1
InChIInChI=1S/C9H14N3O4P.C4H10/c10-8-4-6-12(9(13)11-8)5-2-1-3-7-17(14,15)16;1-3-4-2/h1-2,4,6H,3,5,7H2,(H2,10,11,13)(H2,14,15,16);3-4H2,1-2H3/b2-1+;
InChIKeySHLUUEZUAWNLOD-TYYBGVCCSA-N
XLogP1.76
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane?
The IUPAC name of [(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane (CID 67140174) is [(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane.
What is the SMILES notation for [(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane?
The canonical SMILES for [(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane is CCCC.Nc1ccn(C/C=C/CCP(=O)(O)O)c(=O)n1.
What is the InChIKey of [(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane?
The InChIKey is SHLUUEZUAWNLOD-TYYBGVCCSA-N. The full InChI is InChI=1S/C9H14N3O4P.C4H10/c10-8-4-6-12(9(13)11-8)5-2-1-3-7-17(14,15)16;1-3-4-2/h1-2,4,6H,3,5,7H2,(H2,10,11,13)(H2,14,15,16);3-4H2,1-2H3/b2-1+;.
What are the key properties of [(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane?
[(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane has a molecular weight of 317.33 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane is sourced from PubChem (CID 67140174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).