1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione

C5H7N3O7 — CID 87864119

IUPAC1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(C(O)C(O)(O)O)c(=O)[nH]1
InChIInChI=1S/C5H7N3O7/c9-1(5(13,14)15)8-3(11)6-2(10)7-4(8)12/h1,9,13-15H,(H2,6,7,10,11,12)
InChIKeyJSDVSZIBDHUBCK-UHFFFAOYSA-N
MW221.12 g/mol
LogP-4.65
Rot. Bonds2

About 1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione

1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 87864119) has the molecular formula C5H7N3O7 and a molecular weight of 221.12 g/mol. Its IUPAC name is 1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID87864119
Molecular FormulaC5H7N3O7
Molecular Weight221.12 g/mol
Exact Mass221.03
IUPAC Name1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(C(O)C(O)(O)O)c(=O)[nH]1
InChIInChI=1S/C5H7N3O7/c9-1(5(13,14)15)8-3(11)6-2(10)7-4(8)12/h1,9,13-15H,(H2,6,7,10,11,12)
InChIKeyJSDVSZIBDHUBCK-UHFFFAOYSA-N
XLogP-4.65
TPSA168.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500221.12
LogP ≤ 5-4.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 87864119) is 1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(C(O)C(O)(O)O)c(=O)[nH]1.
What is the InChIKey of 1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is JSDVSZIBDHUBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O7/c9-1(5(13,14)15)8-3(11)6-2(10)7-4(8)12/h1,9,13-15H,(H2,6,7,10,11,12).
What are the key properties of 1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 221.12 g/mol, XLogP of -4.65, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2,2-tetrahydroxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 87864119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).