1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol

C6H12N4O3 — CID 175578493

IUPAC1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol
SMILESNC1=C(N)C(N)(O)C(N)(O)C(O)=C1
InChIInChI=1S/C6H12N4O3/c7-2-1-3(11)5(9,12)6(10,13)4(2)8/h1,11-13H,7-10H2
InChIKeyWYWVTFXGGXUCKT-UHFFFAOYSA-N
MW188.19 g/mol
LogP-3.13
Rot. Bonds

About 1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol

1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol (PubChem CID 175578493) has the molecular formula C6H12N4O3 and a molecular weight of 188.19 g/mol. Its IUPAC name is 1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol.

Molecular Properties

Compound Name1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol
PubChem CID175578493
Molecular FormulaC6H12N4O3
Molecular Weight188.19 g/mol
Exact Mass188.09
IUPAC Name1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol
SMILESNC1=C(N)C(N)(O)C(N)(O)C(O)=C1
InChIInChI=1S/C6H12N4O3/c7-2-1-3(11)5(9,12)6(10,13)4(2)8/h1,11-13H,7-10H2
InChIKeyWYWVTFXGGXUCKT-UHFFFAOYSA-N
XLogP-3.13
TPSA164.77 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500188.19
LogP ≤ 5-3.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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 1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol?
The IUPAC name of 1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol (CID 175578493) is 1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol.
What is the SMILES notation for 1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol?
The canonical SMILES for 1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol is NC1=C(N)C(N)(O)C(N)(O)C(O)=C1.
What is the InChIKey of 1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol?
The InChIKey is WYWVTFXGGXUCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O3/c7-2-1-3(11)5(9,12)6(10,13)4(2)8/h1,11-13H,7-10H2.
What are the key properties of 1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol?
1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol has a molecular weight of 188.19 g/mol, XLogP of -3.13, 0 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6-tetraaminocyclohexa-3,5-diene-1,2,3-triol is sourced from PubChem (CID 175578493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).