[(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid

C9H15N2O7P — CID 15077595

IUPAC[(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
SMILESCc1c[nH]c(=O)n(C[C@@H](CO)OCP(=O)(O)O)c1=O
InChIInChI=1S/C9H15N2O7P/c1-6-2-10-9(14)11(8(6)13)3-7(4-12)18-5-19(15,16)17/h2,7,12H,3-5H2,1H3,(H,10,14)(H2,15,16,17)/t7-/m0/s1
InChIKeyCBXGIKWDWYWGKK-ZETCQYMHSA-N
MW294.20 g/mol
LogP-1.64
Rot. Bonds6

About [(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid

[(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid (PubChem CID 15077595) has the molecular formula C9H15N2O7P and a molecular weight of 294.20 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
PubChem CID15077595
Molecular FormulaC9H15N2O7P
Molecular Weight294.20 g/mol
Exact Mass294.06
IUPAC Name[(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
SMILESCc1c[nH]c(=O)n(C[C@@H](CO)OCP(=O)(O)O)c1=O
InChIInChI=1S/C9H15N2O7P/c1-6-2-10-9(14)11(8(6)13)3-7(4-12)18-5-19(15,16)17/h2,7,12H,3-5H2,1H3,(H,10,14)(H2,15,16,17)/t7-/m0/s1
InChIKeyCBXGIKWDWYWGKK-ZETCQYMHSA-N
XLogP-1.64
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 5-1.64
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

Phosphonic acid, ((2-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)ethoxy)methyl)-
CID 451931
(1-fluoro-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propan-2-yloxy)methylphosphonic acid
CID 46231938
(1-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propan-2-yloxy)methylphosphonic acid
CID 46231939
[1-(Hydroxymethyl)-2-(4-hydroxy-5-methyl-2-oxo-pyrimidin-1-yl)ethoxy]methylphosphonic acid
CID 490681
[2-cyano-1-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid;N,N-diethylethanamine
CID 162644297
Phosphonic acid, ((2-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy)methyl)-, (S)-
CID 451932
[(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 11507634
[(2R)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 11659295
Phosphonic acid, (((S)-2-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy)methyl)-
CID 451933
[(3S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxymethylphosphonic acid
CID 5276916
[(2R)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 11587603
Acq2hmx3P6
CID 12803290

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid (CID 15077595) is [(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid is Cc1c[nH]c(=O)n(C[C@@H](CO)OCP(=O)(O)O)c1=O.
What is the InChIKey of [(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid?
The InChIKey is CBXGIKWDWYWGKK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N2O7P/c1-6-2-10-9(14)11(8(6)13)3-7(4-12)18-5-19(15,16)17/h2,7,12H,3-5H2,1H3,(H,10,14)(H2,15,16,17)/t7-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid?
[(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid has a molecular weight of 294.20 g/mol, XLogP of -1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 15077595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).