1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

C12H19N3O8 — CID 13146105

IUPAC1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC(O)CO)c(=O)n(CC2CO2)c(=O)n1CC(O)CO
InChIInChI=1S/C12H19N3O8/c16-4-7(18)1-13-10(20)14(2-8(19)5-17)12(22)15(11(13)21)3-9-6-23-9/h7-9,16-19H,1-6H2
InChIKeyDEFGORJGTFWJJC-UHFFFAOYSA-N
MW333.30 g/mol
LogP-4.72
Rot. Bonds8

About 1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 13146105) has the molecular formula C12H19N3O8 and a molecular weight of 333.30 g/mol. Its IUPAC name is 1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID13146105
Molecular FormulaC12H19N3O8
Molecular Weight333.30 g/mol
Exact Mass333.12
IUPAC Name1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC(O)CO)c(=O)n(CC2CO2)c(=O)n1CC(O)CO
InChIInChI=1S/C12H19N3O8/c16-4-7(18)1-13-10(20)14(2-8(19)5-17)12(22)15(11(13)21)3-9-6-23-9/h7-9,16-19H,1-6H2
InChIKeyDEFGORJGTFWJJC-UHFFFAOYSA-N
XLogP-4.72
TPSA159.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.30
LogP ≤ 5-4.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 13146105) is 1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CC(O)CO)c(=O)n(CC2CO2)c(=O)n1CC(O)CO.
What is the InChIKey of 1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DEFGORJGTFWJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O8/c16-4-7(18)1-13-10(20)14(2-8(19)5-17)12(22)15(11(13)21)3-9-6-23-9/h7-9,16-19H,1-6H2.
What are the key properties of 1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 333.30 g/mol, XLogP of -4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 13146105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).