1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione

C11H16N5O6P — CID 71595202

IUPAC1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione
SMILESCCOP(=O)(OCC)C(O)n1cc(-n2ccc(=O)[nH]c2=O)nn1
InChIInChI=1S/C11H16N5O6P/c1-3-21-23(20,22-4-2)11(19)16-7-8(13-14-16)15-6-5-9(17)12-10(15)18/h5-7,11,19H,3-4H2,1-2H3,(H,12,17,18)
InChIKeyMZWCAWYMBRPCNB-UHFFFAOYSA-N
MW345.25 g/mol
LogP-0.17
Rot. Bonds7

About 1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione

1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione (PubChem CID 71595202) has the molecular formula C11H16N5O6P and a molecular weight of 345.25 g/mol. Its IUPAC name is 1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione
PubChem CID71595202
Molecular FormulaC11H16N5O6P
Molecular Weight345.25 g/mol
Exact Mass345.08
IUPAC Name1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione
SMILESCCOP(=O)(OCC)C(O)n1cc(-n2ccc(=O)[nH]c2=O)nn1
InChIInChI=1S/C11H16N5O6P/c1-3-21-23(20,22-4-2)11(19)16-7-8(13-14-16)15-6-5-9(17)12-10(15)18/h5-7,11,19H,3-4H2,1-2H3,(H,12,17,18)
InChIKeyMZWCAWYMBRPCNB-UHFFFAOYSA-N
XLogP-0.17
TPSA141.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione (CID 71595202) is 1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione is CCOP(=O)(OCC)C(O)n1cc(-n2ccc(=O)[nH]c2=O)nn1.
What is the InChIKey of 1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione?
The InChIKey is MZWCAWYMBRPCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O6P/c1-3-21-23(20,22-4-2)11(19)16-7-8(13-14-16)15-6-5-9(17)12-10(15)18/h5-7,11,19H,3-4H2,1-2H3,(H,12,17,18).
What are the key properties of 1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione?
1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione has a molecular weight of 345.25 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[diethoxyphosphoryl(hydroxy)methyl]triazol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71595202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).