3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone

C14H14N4O8 — CID 22008153

IUPAC3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone
SMILESO=C(C(=O)C(O)C(O)C(O)C(O)C(=O)C(=O)c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C14H14N4O8/c19-5(7(21)9(23)11(25)13-15-1-2-16-13)6(20)8(22)10(24)12(26)14-17-3-4-18-14/h1-8,19-22H,(H,15,16)(H,17,18)
InChIKeyXSBILHCMQNGMKC-UHFFFAOYSA-N
MW366.29 g/mol
LogP-3.22
Rot. Bonds9

About 3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone

3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone (PubChem CID 22008153) has the molecular formula C14H14N4O8 and a molecular weight of 366.29 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone
PubChem CID22008153
Molecular FormulaC14H14N4O8
Molecular Weight366.29 g/mol
Exact Mass366.08
IUPAC Name3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone
SMILESO=C(C(=O)C(O)C(O)C(O)C(O)C(=O)C(=O)c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C14H14N4O8/c19-5(7(21)9(23)11(25)13-15-1-2-16-13)6(20)8(22)10(24)12(26)14-17-3-4-18-14/h1-8,19-22H,(H,15,16)(H,17,18)
InChIKeyXSBILHCMQNGMKC-UHFFFAOYSA-N
XLogP-3.22
TPSA206.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 5-3.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone?
The IUPAC name of 3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone (CID 22008153) is 3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone?
The canonical SMILES for 3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone is O=C(C(=O)C(O)C(O)C(O)C(O)C(=O)C(=O)c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of 3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone?
The InChIKey is XSBILHCMQNGMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O8/c19-5(7(21)9(23)11(25)13-15-1-2-16-13)6(20)8(22)10(24)12(26)14-17-3-4-18-14/h1-8,19-22H,(H,15,16)(H,17,18).
What are the key properties of 3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone?
3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone has a molecular weight of 366.29 g/mol, XLogP of -3.22, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-1,8-bis(1H-imidazol-2-yl)octane-1,2,7,8-tetrone is sourced from PubChem (CID 22008153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).