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

C12H20N2O7 — CID 18368421

IUPAC1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol
SMILESCCC(O)(O)C(O)(O)c1cnc(CC(O)C(O)CO)cn1
InChIInChI=1S/C12H20N2O7/c1-2-11(18,19)12(20,21)10-5-13-7(4-14-10)3-8(16)9(17)6-15/h4-5,8-9,15-21H,2-3,6H2,1H3
InChIKeyWFJSNELRIXKILD-UHFFFAOYSA-N
MW304.30 g/mol
LogP-3.04
Rot. Bonds7

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

1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol (PubChem CID 18368421) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol.

Molecular Properties

Compound Name1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol
PubChem CID18368421
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol
SMILESCCC(O)(O)C(O)(O)c1cnc(CC(O)C(O)CO)cn1
InChIInChI=1S/C12H20N2O7/c1-2-11(18,19)12(20,21)10-5-13-7(4-14-10)3-8(16)9(17)6-15/h4-5,8-9,15-21H,2-3,6H2,1H3
InChIKeyWFJSNELRIXKILD-UHFFFAOYSA-N
XLogP-3.04
TPSA167.39 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.30
LogP ≤ 5-3.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol?
The IUPAC name of 1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol (CID 18368421) is 1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol.
What is the SMILES notation for 1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol?
The canonical SMILES for 1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol is CCC(O)(O)C(O)(O)c1cnc(CC(O)C(O)CO)cn1.
What is the InChIKey of 1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol?
The InChIKey is WFJSNELRIXKILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O7/c1-2-11(18,19)12(20,21)10-5-13-7(4-14-10)3-8(16)9(17)6-15/h4-5,8-9,15-21H,2-3,6H2,1H3.
What are the key properties of 1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol?
1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol has a molecular weight of 304.30 g/mol, XLogP of -3.04, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol is sourced from PubChem (CID 18368421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).