[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid

C10H15N2O9P — CID 175954981

IUPAC[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid
SMILES[2H]C([2H])([2H])O[C@@H]1[C@H](O)C(OCP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O9P/c1-19-7-6(14)9(20-4-22(16,17)18)21-8(7)12-3-2-5(13)11-10(12)15/h2-3,6-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t6-,7+,8+,9?/m0/s1/i1D3
InChIKeyVPFUTRYQNUAELT-ZPPSRSROSA-N
MW341.23 g/mol
LogP-2.08
Rot. Bonds6

About [(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid

[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid (PubChem CID 175954981) has the molecular formula C10H15N2O9P and a molecular weight of 341.23 g/mol. Its IUPAC name is [(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid
PubChem CID175954981
Molecular FormulaC10H15N2O9P
Molecular Weight341.23 g/mol
Exact Mass341.07
IUPAC Name[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid
SMILES[2H]C([2H])([2H])O[C@@H]1[C@H](O)C(OCP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O9P/c1-19-7-6(14)9(20-4-22(16,17)18)21-8(7)12-3-2-5(13)11-10(12)15/h2-3,6-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t6-,7+,8+,9?/m0/s1/i1D3
InChIKeyVPFUTRYQNUAELT-ZPPSRSROSA-N
XLogP-2.08
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 57398426
1-[(2R,4R,5S)-5-ethoxy-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175618494
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164958906
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid
CID 51051218
1-[(2R,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70956068
1-[(2S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 69009867
1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953345
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]oxymethyl-methoxyphosphinic acid
CID 174224091
1-[(2R,3S,5R)-3-(aminomethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126550157

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid (CID 175954981) is [(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid is [2H]C([2H])([2H])O[C@@H]1[C@H](O)C(OCP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid?
The InChIKey is VPFUTRYQNUAELT-ZPPSRSROSA-N. The full InChI is InChI=1S/C10H15N2O9P/c1-19-7-6(14)9(20-4-22(16,17)18)21-8(7)12-3-2-5(13)11-10(12)15/h2-3,6-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t6-,7+,8+,9?/m0/s1/i1D3.
What are the key properties of [(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid?
[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid has a molecular weight of 341.23 g/mol, XLogP of -2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 175954981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).