ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione

C18H36N3O5P — CID 143089389

IUPACethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione
SMILESCC.CC1CCC(n2ccc(=O)[nH]c2=O)O1.COP(O)N(C(C)C)C(C)C
InChIInChI=1S/C9H12N2O3.C7H18NO2P.C2H6/c1-6-2-3-8(14-6)11-5-4-7(12)10-9(11)13;1-6(2)8(7(3)4)11(9)10-5;1-2/h4-6,8H,2-3H2,1H3,(H,10,12,13);6-7,9H,1-5H3;1-2H3
InChIKeyZQEPORCMXLLHOA-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.23
Rot. Bonds5

About ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione

ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione (PubChem CID 143089389) has the molecular formula C18H36N3O5P and a molecular weight of 405.48 g/mol. Its IUPAC name is ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione
PubChem CID143089389
Molecular FormulaC18H36N3O5P
Molecular Weight405.48 g/mol
Exact Mass405.24
IUPAC Nameethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione
SMILESCC.CC1CCC(n2ccc(=O)[nH]c2=O)O1.COP(O)N(C(C)C)C(C)C
InChIInChI=1S/C9H12N2O3.C7H18NO2P.C2H6/c1-6-2-3-8(14-6)11-5-4-7(12)10-9(11)13;1-6(2)8(7(3)4)11(9)10-5;1-2/h4-6,8H,2-3H2,1H3,(H,10,12,13);6-7,9H,1-5H3;1-2H3
InChIKeyZQEPORCMXLLHOA-UHFFFAOYSA-N
XLogP3.23
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methyloxolan-2-yl)-4-sulfanylidenepyrimidin-2-one
CID 153342147
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70261386
[(E)-2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-hydroxy-dimethoxyphosphanium
CID 142554941
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde;methanol
CID 169252397
5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde;ethane;2-methoxy-2-methylpropane;propane-2,2-diol
CID 156804182
(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 23268762
ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
CID 163227427
2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetaldehyde;methoxymethane
CID 178082508
1-[5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082493
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347

Frequently Asked Questions

What is the IUPAC name of ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione (CID 143089389) is ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione is CC.CC1CCC(n2ccc(=O)[nH]c2=O)O1.COP(O)N(C(C)C)C(C)C.
What is the InChIKey of ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione?
The InChIKey is ZQEPORCMXLLHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.C7H18NO2P.C2H6/c1-6-2-3-8(14-6)11-5-4-7(12)10-9(11)13;1-6(2)8(7(3)4)11(9)10-5;1-2/h4-6,8H,2-3H2,1H3,(H,10,12,13);6-7,9H,1-5H3;1-2H3.
What are the key properties of ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione?
ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione has a molecular weight of 405.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 143089389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).