[7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid

C18H33N2O8P — CID 123330941

IUPAC[7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
SMILESCCC(CC(CC)(CC)OP(=O)(O)C(C)(C)O)C(O)C(O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H33N2O8P/c1-6-12(14(22)15(23)20-10-9-13(21)19-16(20)24)11-18(7-2,8-3)28-29(26,27)17(4,5)25/h9-10,12,14-15,22-23,25H,6-8,11H2,1-5H3,(H,26,27)(H,19,21,24)
InChIKeyWPTQHQWTSWLUJB-UHFFFAOYSA-N
MW436.44 g/mol
LogP1.29
Rot. Bonds11

About [7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid

[7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid (PubChem CID 123330941) has the molecular formula C18H33N2O8P and a molecular weight of 436.44 g/mol. Its IUPAC name is [7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
PubChem CID123330941
Molecular FormulaC18H33N2O8P
Molecular Weight436.44 g/mol
Exact Mass436.20
IUPAC Name[7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
SMILESCCC(CC(CC)(CC)OP(=O)(O)C(C)(C)O)C(O)C(O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H33N2O8P/c1-6-12(14(22)15(23)20-10-9-13(21)19-16(20)24)11-18(7-2,8-3)28-29(26,27)17(4,5)25/h9-10,12,14-15,22-23,25H,6-8,11H2,1-5H3,(H,26,27)(H,19,21,24)
InChIKeyWPTQHQWTSWLUJB-UHFFFAOYSA-N
XLogP1.29
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-2-hydroxy-1-[3-(hydroxymethyl)pentan-3-yloxy]ethyl]pyrimidine-2,4-dione
CID 118667648
1-(1-hydroxypropyl)pyrimidine-2,4-dione
CID 123462813
1-(1-hydroxy-2-methylpropyl)pyrimidine-2,4-dione
CID 123506257
1-pentan-3-ylpyrimidine-2,4-dione
CID 91224356
[(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 126545524
1-(1-methoxypropyl)pyrimidine-2,4-dione
CID 123872593
[1-[(2R)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxypropoxy]-3-methylpentan-3-yl]oxy-(1-hydroxypropyl)phosphinic acid
CID 118611878
1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione
CID 118612367
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123746901
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid
CID 174088877

Frequently Asked Questions

What is the IUPAC name of [7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The IUPAC name of [7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid (CID 123330941) is [7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid.
What is the SMILES notation for [7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The canonical SMILES for [7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid is CCC(CC(CC)(CC)OP(=O)(O)C(C)(C)O)C(O)C(O)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The InChIKey is WPTQHQWTSWLUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N2O8P/c1-6-12(14(22)15(23)20-10-9-13(21)19-16(20)24)11-18(7-2,8-3)28-29(26,27)17(4,5)25/h9-10,12,14-15,22-23,25H,6-8,11H2,1-5H3,(H,26,27)(H,19,21,24).
What are the key properties of [7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
[7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid has a molecular weight of 436.44 g/mol, XLogP of 1.29, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid is sourced from PubChem (CID 123330941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).