1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid

C27H38N3O6P — CID 144955237

IUPAC1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid
SMILESCC(C)N(C(C)C)P(O)OCc1ccc2ccccc2c1.Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H24NO2P.C10H14N2O4/c1-13(2)18(14(3)4)21(19)20-12-15-9-10-16-7-5-6-8-17(16)11-15;1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h5-11,13-14,19H,12H2,1-4H3;4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t;7-,8+/m.0/s1
InChIKeyANLLJMXDSNJFIJ-JSTCDSMHSA-N
MW531.59 g/mol
LogP4.21
Rot. Bonds8

About 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid

1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid (PubChem CID 144955237) has the molecular formula C27H38N3O6P and a molecular weight of 531.59 g/mol. Its IUPAC name is 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid.

Molecular Properties

Compound Name1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid
PubChem CID144955237
Molecular FormulaC27H38N3O6P
Molecular Weight531.59 g/mol
Exact Mass531.25
IUPAC Name1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid
SMILESCC(C)N(C(C)C)P(O)OCc1ccc2ccccc2c1.Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H24NO2P.C10H14N2O4/c1-13(2)18(14(3)4)21(19)20-12-15-9-10-16-7-5-6-8-17(16)11-15;1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h5-11,13-14,19H,12H2,1-4H3;4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t;7-,8+/m.0/s1
InChIKeyANLLJMXDSNJFIJ-JSTCDSMHSA-N
XLogP4.21
TPSA117.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2H-triazole
CID 67930071
3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 67653281
1-[(2R,5R)-4-[(6-bromonaphthalen-2-yl)methoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiomethane
CID 161110065
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
ethane;[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 142985863
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 169201537
dihydroxyphosphanyl [hydroxy-[[(5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl] hydrogen phosphate
CID 174003642
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
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854
5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 142887795

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid?
The IUPAC name of 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid (CID 144955237) is 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid.
What is the SMILES notation for 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid?
The canonical SMILES for 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid is CC(C)N(C(C)C)P(O)OCc1ccc2ccccc2c1.Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid?
The InChIKey is ANLLJMXDSNJFIJ-JSTCDSMHSA-N. The full InChI is InChI=1S/C17H24NO2P.C10H14N2O4/c1-13(2)18(14(3)4)21(19)20-12-15-9-10-16-7-5-6-8-17(16)11-15;1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h5-11,13-14,19H,12H2,1-4H3;4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t;7-,8+/m.0/s1.
What are the key properties of 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid?
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid has a molecular weight of 531.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;naphthalen-2-ylmethoxy-N,N-di(propan-2-yl)phosphonamidous acid is sourced from PubChem (CID 144955237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).