[(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

C15H19N2O7P — CID 23629631

IUPAC[(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESO=c1[nH]c(=O)n(C[C@@H](CO)OCP(=O)(O)O)cc1Cc1ccccc1
InChIInChI=1S/C15H19N2O7P/c18-9-13(24-10-25(21,22)23)8-17-7-12(14(19)16-15(17)20)6-11-4-2-1-3-5-11/h1-5,7,13,18H,6,8-10H2,(H,16,19,20)(H2,21,22,23)/t13-/m0/s1
InChIKeyMYLZRGRQCFYNRW-ZDUSSCGKSA-N
MW370.30 g/mol
LogP-0.36
Rot. Bonds8

About [(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

[(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (PubChem CID 23629631) has the molecular formula C15H19N2O7P and a molecular weight of 370.30 g/mol. Its IUPAC name is [(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
PubChem CID23629631
Molecular FormulaC15H19N2O7P
Molecular Weight370.30 g/mol
Exact Mass370.09
IUPAC Name[(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESO=c1[nH]c(=O)n(C[C@@H](CO)OCP(=O)(O)O)cc1Cc1ccccc1
InChIInChI=1S/C15H19N2O7P/c18-9-13(24-10-25(21,22)23)8-17-7-12(14(19)16-15(17)20)6-11-4-2-1-3-5-11/h1-5,7,13,18H,6,8-10H2,(H,16,19,20)(H2,21,22,23)/t13-/m0/s1
InChIKeyMYLZRGRQCFYNRW-ZDUSSCGKSA-N
XLogP-0.36
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzylacyclouridine
CID 54929
[(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90663787
1-((2-Hydroxy-1-(hydroxymethyl)ethoxy)methyl)-5-benzyluracil
CID 125914
1-((2-Hydroxy-1-(aminomethyl)ethoxy)methyl)-5-benzyluracil
CID 130332
5-(3-Fluoro-benzyl)-1-(2-hydroxy-ethoxymethyl)-1H-pyrimidine-2,4-dione
CID 10357084
5-(2-Fluoro-benzyl)-1-(2-hydroxy-ethoxymethyl)-1H-pyrimidine-2,4-dione
CID 10447145
2-[(2R,3S,4R,5R)-5-[5-(4-fluorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 57384078
2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]ethylphosphonic acid
CID 57394895
2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 57394894
2-[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 57403613
5-Phenyluridine 5'-(Trihydrogen Diphosphate)
CID 70680557
1-((2-Hydroxyethoxy)methyl)-5-phenyl-2,4(1H,3H)-pyrimidinedione
CID 381522

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (CID 23629631) is [(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is O=c1[nH]c(=O)n(C[C@@H](CO)OCP(=O)(O)O)cc1Cc1ccccc1.
What is the InChIKey of [(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The InChIKey is MYLZRGRQCFYNRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N2O7P/c18-9-13(24-10-25(21,22)23)8-17-7-12(14(19)16-15(17)20)6-11-4-2-1-3-5-11/h1-5,7,13,18H,6,8-10H2,(H,16,19,20)(H2,21,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
[(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid has a molecular weight of 370.30 g/mol, XLogP of -0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 23629631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).