[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate

C16H20N2O9 — CID 102246922

IUPAC[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C16H20N2O9/c1-7-5-18(16(23)17-14(7)22)15-13(27-10(4)21)12(26-9(3)20)11(6-24-15)25-8(2)19/h5,11-13,15H,6H2,1-4H3,(H,17,22,23)/t11-,12-,13-,15-/m1/s1
InChIKeySFNNUUMQQFNTBT-RGCMKSIDSA-N
MW384.34 g/mol
LogP-0.83
Rot. Bonds4

About [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate

[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate (PubChem CID 102246922) has the molecular formula C16H20N2O9 and a molecular weight of 384.34 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
PubChem CID102246922
Molecular FormulaC16H20N2O9
Molecular Weight384.34 g/mol
Exact Mass384.12
IUPAC Name[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C16H20N2O9/c1-7-5-18(16(23)17-14(7)22)15-13(27-10(4)21)12(26-9(3)20)11(6-24-15)25-8(2)19/h5,11-13,15H,6H2,1-4H3,(H,17,22,23)/t11-,12-,13-,15-/m1/s1
InChIKeySFNNUUMQQFNTBT-RGCMKSIDSA-N
XLogP-0.83
TPSA142.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 171653515
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 14079555
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
[2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] acetate
CID 19047313
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139122475
[(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 14058078
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409529
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136736177

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate (CID 102246922) is [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate?
The InChIKey is SFNNUUMQQFNTBT-RGCMKSIDSA-N. The full InChI is InChI=1S/C16H20N2O9/c1-7-5-18(16(23)17-14(7)22)15-13(27-10(4)21)12(26-9(3)20)11(6-24-15)25-8(2)19/h5,11-13,15H,6H2,1-4H3,(H,17,22,23)/t11-,12-,13-,15-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate?
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate has a molecular weight of 384.34 g/mol, XLogP of -0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate is sourced from PubChem (CID 102246922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).