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

C17H25N5O7 — CID 155666510

IUPAC5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid
SMILESCc1cn(C2CC(N=[N+]=[N-])C(COC(O)CC(C)(C)CC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H25N5O7/c1-9-7-22(16(27)19-15(9)26)12-4-10(20-21-18)11(29-12)8-28-14(25)6-17(2,3)5-13(23)24/h7,10-12,14,25H,4-6,8H2,1-3H3,(H,23,24)(H,19,26,27)
InChIKeyBUKKTFREYBSWQK-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.04
Rot. Bonds9

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

5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid (PubChem CID 155666510) has the molecular formula C17H25N5O7 and a molecular weight of 411.42 g/mol. Its IUPAC name is 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid
PubChem CID155666510
Molecular FormulaC17H25N5O7
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid
SMILESCc1cn(C2CC(N=[N+]=[N-])C(COC(O)CC(C)(C)CC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H25N5O7/c1-9-7-22(16(27)19-15(9)26)12-4-10(20-21-18)11(29-12)8-28-14(25)6-17(2,3)5-13(23)24/h7,10-12,14,25H,4-6,8H2,1-3H3,(H,23,24)(H,19,26,27)
InChIKeyBUKKTFREYBSWQK-UHFFFAOYSA-N
XLogP1.04
TPSA179.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.04
H-Bond Donors ≤ 53
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
CID 161415417
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[4-azido-5-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14311018
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-dihydroxymethyl]phosphonic acid
CID 59854292
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxy]-oxophosphanium
CID 11234580
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium
CID 10917035

Frequently Asked Questions

What is the IUPAC name of 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid?
The IUPAC name of 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid (CID 155666510) is 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid is Cc1cn(C2CC(N=[N+]=[N-])C(COC(O)CC(C)(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]-5-hydroxy-3,3-dimethylpentanoic acid?
The InChIKey is BUKKTFREYBSWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O7/c1-9-7-22(16(27)19-15(9)26)12-4-10(20-21-18)11(29-12)8-28-14(25)6-17(2,3)5-13(23)24/h7,10-12,14,25H,4-6,8H2,1-3H3,(H,23,24)(H,19,26,27).
What are the key properties of 5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid?
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-hydroxy-3,3-dimethylpentanoic acid has a molecular weight of 411.42 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 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]-5-hydroxy-3,3-dimethylpentanoic acid is sourced from PubChem (CID 155666510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).