[(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid

C14H25N2O6P — CID 176853308

IUPAC[(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid
SMILESCc1cn([C@@H](COC(C)C)COP(=O)(O)C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C14H25N2O6P/c1-9(2)21-7-12(8-22-23(19,20)10(3)4)16-6-11(5)13(17)15-14(16)18/h6,9-10,12H,7-8H2,1-5H3,(H,19,20)(H,15,17,18)/t12-/m0/s1
InChIKeyNRZOUSSHYJPFOH-LBPRGKRZSA-N
MW348.34 g/mol
LogP1.42
Rot. Bonds8

About [(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid

[(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid (PubChem CID 176853308) has the molecular formula C14H25N2O6P and a molecular weight of 348.34 g/mol. Its IUPAC name is [(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid
PubChem CID176853308
Molecular FormulaC14H25N2O6P
Molecular Weight348.34 g/mol
Exact Mass348.15
IUPAC Name[(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid
SMILESCc1cn([C@@H](COC(C)C)COP(=O)(O)C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C14H25N2O6P/c1-9(2)21-7-12(8-22-23(19,20)10(3)4)16-6-11(5)13(17)15-14(16)18/h6,9-10,12H,7-8H2,1-5H3,(H,19,20)(H,15,17,18)/t12-/m0/s1
InChIKeyNRZOUSSHYJPFOH-LBPRGKRZSA-N
XLogP1.42
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid
CID 130276120
CID 6331237
CID 6331237
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 70899020
propyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 11543758
1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 174006559
dilithium;5-methyl-1-[(2R)-2-(phosphonatomethoxy)propyl]pyrimidine-2,4-dione
CID 11659294
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate
CID 3093675
1-[(4S)-4-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylpentyl]-5-methylpyrimidine-2,4-dione
CID 89386976
5-methyl-1-propan-2-ylpyrimidine-2,4-dione;1-propan-2-ylpyrimidine-2,4-dione
CID 161423675
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid?
The IUPAC name of [(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid (CID 176853308) is [(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid.
What is the SMILES notation for [(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid?
The canonical SMILES for [(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid is Cc1cn([C@@H](COC(C)C)COP(=O)(O)C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of [(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid?
The InChIKey is NRZOUSSHYJPFOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25N2O6P/c1-9(2)21-7-12(8-22-23(19,20)10(3)4)16-6-11(5)13(17)15-14(16)18/h6,9-10,12H,7-8H2,1-5H3,(H,19,20)(H,15,17,18)/t12-/m0/s1.
What are the key properties of [(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid?
[(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid has a molecular weight of 348.34 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid is sourced from PubChem (CID 176853308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).