3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one

C14H23N5O3 — CID 139442961

IUPAC3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one
SMILESCCCCOC[C@H]1O[C@@H](N2C=C(C)CNC2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C14H23N5O3/c1-3-4-5-21-9-12-11(17-18-15)6-13(22-12)19-8-10(2)7-16-14(19)20/h8,11-13H,3-7,9H2,1-2H3,(H,16,20)/t11?,12-,13-/m1/s1
InChIKeyARQBVHJPLMMALI-VFRRUGBOSA-N
MW309.37 g/mol
LogP2.53
Rot. Bonds7

About 3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one

3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one (PubChem CID 139442961) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one
PubChem CID139442961
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one
SMILESCCCCOC[C@H]1O[C@@H](N2C=C(C)CNC2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C14H23N5O3/c1-3-4-5-21-9-12-11(17-18-15)6-13(22-12)19-8-10(2)7-16-14(19)20/h8,11-13H,3-7,9H2,1-2H3,(H,16,20)/t11?,12-,13-/m1/s1
InChIKeyARQBVHJPLMMALI-VFRRUGBOSA-N
XLogP2.53
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one
CID 159508479
[[[(2S,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid
CID 59008702
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate
CID 10650509
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(dodecoxymethyl)pyrimidine-2,4-dione
CID 71771009
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid
CID 10078076
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 503718
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate
CID 58777178
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate
CID 176513969
1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 135537056
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate
CID 22883976
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl hexyl phosphate
CID 511244
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of 3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one (CID 139442961) is 3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one is CCCCOC[C@H]1O[C@@H](N2C=C(C)CNC2=O)CC1N=[N+]=[N-].
What is the InChIKey of 3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one?
The InChIKey is ARQBVHJPLMMALI-VFRRUGBOSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-3-4-5-21-9-12-11(17-18-15)6-13(22-12)19-8-10(2)7-16-14(19)20/h8,11-13H,3-7,9H2,1-2H3,(H,16,20)/t11?,12-,13-/m1/s1.
What are the key properties of 3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one?
3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one has a molecular weight of 309.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 139442961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).