5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid

C16H21N5O7 — CID 161415417

IUPAC5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
SMILESCc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CC(C)CC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H21N5O7/c1-8(3-13(22)23)4-14(24)27-7-11-10(19-20-17)5-12(28-11)21-6-9(2)15(25)18-16(21)26/h6,8,10-12H,3-5,7H2,1-2H3,(H,22,23)(H,18,25,26)
InChIKeyVWAFPEQZMPGILC-UHFFFAOYSA-N
MW395.37 g/mol
LogP0.86
Rot. Bonds8

About 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid

5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid (PubChem CID 161415417) has the molecular formula C16H21N5O7 and a molecular weight of 395.37 g/mol. Its IUPAC name is 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
PubChem CID161415417
Molecular FormulaC16H21N5O7
Molecular Weight395.37 g/mol
Exact Mass395.14
IUPAC Name5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
SMILESCc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CC(C)CC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C16H21N5O7/c1-8(3-13(22)23)4-14(24)27-7-11-10(19-20-17)5-12(28-11)21-6-9(2)15(25)18-16(21)26/h6,8,10-12H,3-5,7H2,1-2H3,(H,22,23)(H,18,25,26)
InChIKeyVWAFPEQZMPGILC-UHFFFAOYSA-N
XLogP0.86
TPSA176.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
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 prop-2-enyl carbonate
CID 10712893
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid
CID 155666510
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate
CID 58777178
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate
CID 10981802
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate
CID 21141194
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506

Frequently Asked Questions

What is the IUPAC name of 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid (CID 161415417) is 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid is Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CC(C)CC(=O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid?
The InChIKey is VWAFPEQZMPGILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O7/c1-8(3-13(22)23)4-14(24)27-7-11-10(19-20-17)5-12(28-11)21-6-9(2)15(25)18-16(21)26/h6,8,10-12H,3-5,7H2,1-2H3,(H,22,23)(H,18,25,26).
What are the key properties of 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid?
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid has a molecular weight of 395.37 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 161415417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).