1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C19H23N5O3Se — CID 118735692

IUPAC1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cc(C)c([Se]C[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])c(C)c1
InChIInChI=1S/C19H23N5O3Se/c1-10-5-11(2)17(12(3)6-10)28-9-15-14(22-23-20)7-16(27-15)24-8-13(4)18(25)21-19(24)26/h5-6,8,14-16H,7,9H2,1-4H3,(H,21,25,26)/t14-,15+,16+/m0/s1
InChIKeyKMTGGTJSPSSVQK-ARFHVFGLSA-N
MW448.39 g/mol
LogP2.18
Rot. Bonds5

About 1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 118735692) has the molecular formula C19H23N5O3Se and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID118735692
Molecular FormulaC19H23N5O3Se
Molecular Weight448.39 g/mol
Exact Mass449.10
IUPAC Name1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cc(C)c([Se]C[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])c(C)c1
InChIInChI=1S/C19H23N5O3Se/c1-10-5-11(2)17(12(3)6-10)28-9-15-14(22-23-20)7-16(27-15)24-8-13(4)18(25)21-19(24)26/h5-6,8,14-16H,7,9H2,1-4H3,(H,21,25,26)/t14-,15+,16+/m0/s1
InChIKeyKMTGGTJSPSSVQK-ARFHVFGLSA-N
XLogP2.18
TPSA112.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5S)-4-azido-5-[(4-methylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118735690
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrarsatricyclo[3.3.1.13,7]decane
CID 53239239
N-[[(2R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]formamide
CID 21145602
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
1-[(2R,4S,5S)-4-azido-5-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10131228
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium
CID 10917035
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 46780519
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 58981346
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 118735692) is 1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cc(C)c([Se]C[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])c(C)c1.
What is the InChIKey of 1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KMTGGTJSPSSVQK-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H23N5O3Se/c1-10-5-11(2)17(12(3)6-10)28-9-15-14(22-23-20)7-16(27-15)24-8-13(4)18(25)21-19(24)26/h5-6,8,14-16H,7,9H2,1-4H3,(H,21,25,26)/t14-,15+,16+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 448.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-azido-5-[(2,4,6-trimethylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 118735692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).