1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one

C14H21N5O3 — CID 159508479

IUPAC1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one
SMILESC=C1NC(=O)N([C@H]2CC(N=[N+]=[N-])[C@@H](COCCC)O2)C=C1C
InChIInChI=1S/C14H21N5O3/c1-4-5-21-8-12-11(17-18-15)6-13(22-12)19-7-9(2)10(3)16-14(19)20/h7,11-13H,3-6,8H2,1-2H3,(H,16,20)/t11?,12-,13-/m1/s1
InChIKeyMAQNJLIKDDWBKH-VFRRUGBOSA-N
MW307.35 g/mol
LogP2.65
Rot. Bonds6

About 1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one

1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one (PubChem CID 159508479) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one
PubChem CID159508479
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one
SMILESC=C1NC(=O)N([C@H]2CC(N=[N+]=[N-])[C@@H](COCCC)O2)C=C1C
InChIInChI=1S/C14H21N5O3/c1-4-5-21-8-12-11(17-18-15)6-13(22-12)19-7-9(2)10(3)16-14(19)20/h7,11-13H,3-6,8H2,1-2H3,(H,16,20)/t11?,12-,13-/m1/s1
InChIKeyMAQNJLIKDDWBKH-VFRRUGBOSA-N
XLogP2.65
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.65
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'}

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Related Compounds

3-[(2R,5S)-4-azido-5-(butoxymethyl)oxolan-2-yl]-5-methyl-1,6-dihydropyrimidin-2-one
CID 139442961
[2-(hydroxymethyl)-5-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)oxolan-3-yl] formate
CID 142275460
[[[(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
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
[(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
(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione
CID 10668314
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium
CID 10917035
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
1-[(2S,5R)-4-azido-5-ethyloxolan-2-yl]-5-fluoro-4-methylpyrimidin-2-one
CID 90904264
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one
CID 10517080
1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 10256414
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one?
The IUPAC name of 1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one (CID 159508479) is 1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one?
The canonical SMILES for 1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one is C=C1NC(=O)N([C@H]2CC(N=[N+]=[N-])[C@@H](COCCC)O2)C=C1C.
What is the InChIKey of 1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one?
The InChIKey is MAQNJLIKDDWBKH-VFRRUGBOSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-4-5-21-8-12-11(17-18-15)6-13(22-12)19-7-9(2)10(3)16-14(19)20/h7,11-13H,3-6,8H2,1-2H3,(H,16,20)/t11?,12-,13-/m1/s1.
What are the key properties of 1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one?
1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one has a molecular weight of 307.35 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-azido-5-(propoxymethyl)oxolan-2-yl]-5-methyl-4-methylidenepyrimidin-2-one is sourced from PubChem (CID 159508479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).