methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate

C17H20N4O7 — CID 142031206

IUPACmethyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate
SMILESCOC(=O)CC1OC(n2cnc3c(C)ncnc32)C(OC(C)=O)C1C(=O)OC
InChIInChI=1S/C17H20N4O7/c1-8-13-15(19-6-18-8)21(7-20-13)16-14(27-9(2)22)12(17(24)26-4)10(28-16)5-11(23)25-3/h6-7,10,12,14,16H,5H2,1-4H3
InChIKeyHUOZBQLUNCBBFP-UHFFFAOYSA-N
MW392.37 g/mol
LogP0.32
Rot. Bonds5

About methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate

methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate (PubChem CID 142031206) has the molecular formula C17H20N4O7 and a molecular weight of 392.37 g/mol. Its IUPAC name is methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate
PubChem CID142031206
Molecular FormulaC17H20N4O7
Molecular Weight392.37 g/mol
Exact Mass392.13
IUPAC Namemethyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate
SMILESCOC(=O)CC1OC(n2cnc3c(C)ncnc32)C(OC(C)=O)C1C(=O)OC
InChIInChI=1S/C17H20N4O7/c1-8-13-15(19-6-18-8)21(7-20-13)16-14(27-9(2)22)12(17(24)26-4)10(28-16)5-11(23)25-3/h6-7,10,12,14,16H,5H2,1-4H3
InChIKeyHUOZBQLUNCBBFP-UHFFFAOYSA-N
XLogP0.32
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 58619213
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate
CID 132917078
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
CID 57153738
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate?
The IUPAC name of methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate (CID 142031206) is methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate is COC(=O)CC1OC(n2cnc3c(C)ncnc32)C(OC(C)=O)C1C(=O)OC.
What is the InChIKey of methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate?
The InChIKey is HUOZBQLUNCBBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O7/c1-8-13-15(19-6-18-8)21(7-20-13)16-14(27-9(2)22)12(17(24)26-4)10(28-16)5-11(23)25-3/h6-7,10,12,14,16H,5H2,1-4H3.
What are the key properties of methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate?
methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate has a molecular weight of 392.37 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate is sourced from PubChem (CID 142031206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).