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

C12H17N3O7 — CID 13146104

IUPAC1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC(O)CO)c(=O)n(CC2CO2)c(=O)n1CC1CO1
InChIInChI=1S/C12H17N3O7/c16-4-7(17)1-13-10(18)14(2-8-5-21-8)12(20)15(11(13)19)3-9-6-22-9/h7-9,16-17H,1-6H2
InChIKeyYBAVIARNEGEXNQ-UHFFFAOYSA-N
MW315.28 g/mol
LogP-3.68
Rot. Bonds7

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

1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 13146104) has the molecular formula C12H17N3O7 and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID13146104
Molecular FormulaC12H17N3O7
Molecular Weight315.28 g/mol
Exact Mass315.11
IUPAC Name1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC(O)CO)c(=O)n(CC2CO2)c(=O)n1CC1CO1
InChIInChI=1S/C12H17N3O7/c16-4-7(17)1-13-10(18)14(2-8-5-21-8)12(20)15(11(13)19)3-9-6-22-9/h7-9,16-17H,1-6H2
InChIKeyYBAVIARNEGEXNQ-UHFFFAOYSA-N
XLogP-3.68
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-3.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 13146104) is 1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CC(O)CO)c(=O)n(CC2CO2)c(=O)n1CC1CO1.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YBAVIARNEGEXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O7/c16-4-7(17)1-13-10(18)14(2-8-5-21-8)12(20)15(11(13)19)3-9-6-22-9/h7-9,16-17H,1-6H2.
What are the key properties of 1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 315.28 g/mol, XLogP of -3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 13146104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).