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

C12H16N3O6- — CID 155289327

IUPAC1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILES[CH2-][C@@H](O)Cn1c(=O)n(C[C@H]2CO2)c(=O)n(C[C@@H]2CO2)c1=O
InChIInChI=1S/C12H16N3O6/c1-7(16)2-13-10(17)14(3-8-5-20-8)12(19)15(11(13)18)4-9-6-21-9/h7-9,16H,1-6H2/q-1/t7-,8-,9+/m1/s1
InChIKeyUZCRQCNZNHYIKT-HLTSFMKQSA-N
MW298.28 g/mol
LogP-2.84
Rot. Bonds6

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

1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 155289327) has the molecular formula C12H16N3O6- and a molecular weight of 298.28 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID155289327
Molecular FormulaC12H16N3O6-
Molecular Weight298.28 g/mol
Exact Mass298.10
IUPAC Name1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILES[CH2-][C@@H](O)Cn1c(=O)n(C[C@H]2CO2)c(=O)n(C[C@@H]2CO2)c1=O
InChIInChI=1S/C12H16N3O6/c1-7(16)2-13-10(17)14(3-8-5-20-8)12(19)15(11(13)18)4-9-6-21-9/h7-9,16H,1-6H2/q-1/t7-,8-,9+/m1/s1
InChIKeyUZCRQCNZNHYIKT-HLTSFMKQSA-N
XLogP-2.84
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 5-2.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione with MolForge

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Related Compounds

Triglycidyl isocyanurate
CID 17142
Teroxirone
CID 6917771
beta-Triglycidyl isocyanurate, (+)-
CID 198383
N,N',N''-tris(2-methyl-2,3-epoxypropyl)-perhydro-2,4,6-oxo-1,3,5-triazine
CID 11267771
Triglycidyl isocyanurate, (S,S,S)-
CID 11197252
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-hydroxypropyl)-
CID 11120211
1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 155289328
1-Methyl-3,5-bis((oxiran-2-yl)methyl)-1,3,5-triazinane-2,4,6-trione
CID 22922743
Triglycidyl isocyanurate, (R,S,S)-
CID 23725045
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-(2,3-dihydroxypropyl)-3,5-bis(oxiranylmethyl)-
CID 13146104
1,3-Bis(2,3-dihydroxypropyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 13146105
1,3,5-Tris[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 13186939

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione (CID 155289327) is 1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione is [CH2-][C@@H](O)Cn1c(=O)n(C[C@H]2CO2)c(=O)n(C[C@@H]2CO2)c1=O.
What is the InChIKey of 1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UZCRQCNZNHYIKT-HLTSFMKQSA-N. The full InChI is InChI=1S/C12H16N3O6/c1-7(16)2-13-10(17)14(3-8-5-20-8)12(19)15(11(13)18)4-9-6-21-9/h7-9,16H,1-6H2/q-1/t7-,8-,9+/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 298.28 g/mol, XLogP of -2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 155289327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).