5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione

C12H18N2O6 — CID 67912016

IUPAC5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
SMILESCCOC=C1CN([C@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C12H18N2O6/c1-2-19-6-7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)20-10/h6,8-10,15-16H,2-5H2,1H3,(H,13,17,18)/t8-,9+,10-/m1/s1
InChIKeyZBOBUYMTZAGFAA-KXUCPTDWSA-N
MW286.28 g/mol
LogP-1.07
Rot. Bonds4

About 5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione

5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 67912016) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
PubChem CID67912016
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
SMILESCCOC=C1CN([C@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C12H18N2O6/c1-2-19-6-7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)20-10/h6,8-10,15-16H,2-5H2,1H3,(H,13,17,18)/t8-,9+,10-/m1/s1
InChIKeyZBOBUYMTZAGFAA-KXUCPTDWSA-N
XLogP-1.07
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87928840
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide
CID 175076144
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72513072
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione
CID 90844959
6-amino-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
CID 140732809
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329
[(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18608218
diethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate
CID 100986214
5-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 135323079
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773

Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione (CID 67912016) is 5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione is CCOC=C1CN([C@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O.
What is the InChIKey of 5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione?
The InChIKey is ZBOBUYMTZAGFAA-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-2-19-6-7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)20-10/h6,8-10,15-16H,2-5H2,1H3,(H,13,17,18)/t8-,9+,10-/m1/s1.
What are the key properties of 5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione?
5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 286.28 g/mol, XLogP of -1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 67912016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).