1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione

C12H15N3O6 — CID 22088527

IUPAC1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC2CO2)c(=O)n(C[C@@H]2CO2)c(=O)n1C[C@@H]1CO1
InChIInChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2/t7-,8-,9?/m1/s1
InChIKeyOUPZKGBUJRBPGC-ZAZKALAHSA-N
MW297.27 g/mol
LogP-2.63
Rot. Bonds6

About 1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione

1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 22088527) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID22088527
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC2CO2)c(=O)n(C[C@@H]2CO2)c(=O)n1C[C@@H]1CO1
InChIInChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2/t7-,8-,9?/m1/s1
InChIKeyOUPZKGBUJRBPGC-ZAZKALAHSA-N
XLogP-2.63
TPSA103.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-2.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione (CID 22088527) is 1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CC2CO2)c(=O)n(C[C@@H]2CO2)c(=O)n1C[C@@H]1CO1.
What is the InChIKey of 1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is OUPZKGBUJRBPGC-ZAZKALAHSA-N. The full InChI is InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2/t7-,8-,9?/m1/s1.
What are the key properties of 1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 297.27 g/mol, XLogP of -2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 22088527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).