ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione)

C32H44N6O14 — CID 158842131

About ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione)

ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione) (PubChem CID 158842131) has the molecular formula C32H44N6O14 and a molecular weight of 736.73 g/mol. Its IUPAC name is ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione).

Molecular Properties

• Compound Name: ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione)
• PubChem CID: 158842131
• Molecular Formula: C32H44N6O14
• Molecular Weight: 736.73 g/mol
• Exact Mass: 736.29
• IUPAC Name: ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione)
• SMILES: CCO.Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O.Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O.Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H14N2O5.2C10H12N2O4.C2H6O/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8;2*1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8;1-2-3/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16);2*2-4,7-8,13H,5H2,1H3,(H,11,14,15);3H,2H2,1H3/t6-,7-,8-;2*7-,8+;/m100./s1
• InChIKey: IYJJLEPPZSAKRZ-DZOXAHFKSA-N
• XLogP: -2.93
• TPSA: 293.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.73
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione)?

The IUPAC name of ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione) (CID 158842131) is ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione).

What is the SMILES notation for ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione)?

The canonical SMILES for ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione) is CCO.Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O.Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O.Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione)?

The InChIKey is IYJJLEPPZSAKRZ-DZOXAHFKSA-N. The full InChI is InChI=1S/C10H14N2O5.2C10H12N2O4.C2H6O/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8;2*1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8;1-2-3/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16);2*2-4,7-8,13H,5H2,1H3,(H,11,14,15);3H,2H2,1H3/t6-,7-,8-;2*7-,8+;/m100./s1.

What are the key properties of ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione)?

ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione) has a molecular weight of 736.73 g/mol, XLogP of -2.93, 6 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;bis(1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione) is sourced from PubChem (CID 158842131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).