[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

C18H25N3O7 — CID 102155594

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCCCC/N=C/c1cn([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H25N3O7/c1-4-5-6-19-8-13-9-21(18(25)20-17(13)24)16-7-14(27-12(3)23)15(28-16)10-26-11(2)22/h8-9,14-16H,4-7,10H2,1-3H3,(H,20,24,25)/b19-8+/t14-,15+,16+/m0/s1
InChIKeyWLNPBYUSKNUEAH-AIOBEDPHSA-N
MW395.41 g/mol
LogP0.54
Rot. Bonds8

About [(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 102155594) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID102155594
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCCCC/N=C/c1cn([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H25N3O7/c1-4-5-6-19-8-13-9-21(18(25)20-17(13)24)16-7-14(27-12(3)23)15(28-16)10-26-11(2)22/h8-9,14-16H,4-7,10H2,1-3H3,(H,20,24,25)/b19-8+/t14-,15+,16+/m0/s1
InChIKeyWLNPBYUSKNUEAH-AIOBEDPHSA-N
XLogP0.54
TPSA129.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dibromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 72714244
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 154722100
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68942558
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromo-1-fluoroethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 6482247
[(2R,3S,5R)-5-(5-acetamido-2-oxo-1H-imidazol-3-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100932102
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3S,5R)-3-benzoyloxy-5-[2,4-dioxo-5-[(E)-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 100961810

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 102155594) is [(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CCCC/N=C/c1cn([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is WLNPBYUSKNUEAH-AIOBEDPHSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-4-5-6-19-8-13-9-21(18(25)20-17(13)24)16-7-14(27-12(3)23)15(28-16)10-26-11(2)22/h8-9,14-16H,4-7,10H2,1-3H3,(H,20,24,25)/b19-8+/t14-,15+,16+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 395.41 g/mol, XLogP of 0.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 102155594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).