1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol

C12H18N2O6 — CID 77190669

IUPAC1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol
SMILESCCC(O)(O)C(O)(O)c1cnc(C=CC(O)CO)cn1
InChIInChI=1S/C12H18N2O6/c1-2-11(17,18)12(19,20)10-6-13-8(5-14-10)3-4-9(16)7-15/h3-6,9,15-20H,2,7H2,1H3
InChIKeyVAZUMFXOETZNFX-UHFFFAOYSA-N
MW286.28 g/mol
LogP-1.93
Rot. Bonds6

About 1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol

1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol (PubChem CID 77190669) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol.

Molecular Properties

Compound Name1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol
PubChem CID77190669
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol
SMILESCCC(O)(O)C(O)(O)c1cnc(C=CC(O)CO)cn1
InChIInChI=1S/C12H18N2O6/c1-2-11(17,18)12(19,20)10-6-13-8(5-14-10)3-4-9(16)7-15/h3-6,9,15-20H,2,7H2,1H3
InChIKeyVAZUMFXOETZNFX-UHFFFAOYSA-N
XLogP-1.93
TPSA147.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.93
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-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol?
The IUPAC name of 1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol (CID 77190669) is 1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol.
What is the SMILES notation for 1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol?
The canonical SMILES for 1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol is CCC(O)(O)C(O)(O)c1cnc(C=CC(O)CO)cn1.
What is the InChIKey of 1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol?
The InChIKey is VAZUMFXOETZNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-2-11(17,18)12(19,20)10-6-13-8(5-14-10)3-4-9(16)7-15/h3-6,9,15-20H,2,7H2,1H3.
What are the key properties of 1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol?
1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol has a molecular weight of 286.28 g/mol, XLogP of -1.93, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dihydroxybut-1-enyl)pyrazin-2-yl]butane-1,1,2,2-tetrol is sourced from PubChem (CID 77190669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).