1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol

C12H20N2O8 — CID 21255069

IUPAC1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol
SMILESCCC(O)(O)C(O)(O)c1cnc(C(O)(O)C(O)(O)CC)cn1
InChIInChI=1S/C12H20N2O8/c1-3-9(15,16)11(19,20)7-5-14-8(6-13-7)12(21,22)10(17,18)4-2/h5-6,15-22H,3-4H2,1-2H3
InChIKeyUIOPNKNTRYMSPT-UHFFFAOYSA-N
MW320.30 g/mol
LogP-3.07
Rot. Bonds6

About 1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol

1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol (PubChem CID 21255069) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol.

Molecular Properties

Compound Name1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol
PubChem CID21255069
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol
SMILESCCC(O)(O)C(O)(O)c1cnc(C(O)(O)C(O)(O)CC)cn1
InChIInChI=1S/C12H20N2O8/c1-3-9(15,16)11(19,20)7-5-14-8(6-13-7)12(21,22)10(17,18)4-2/h5-6,15-22H,3-4H2,1-2H3
InChIKeyUIOPNKNTRYMSPT-UHFFFAOYSA-N
XLogP-3.07
TPSA187.62 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.30
LogP ≤ 5-3.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol?
The IUPAC name of 1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol (CID 21255069) is 1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol.
What is the SMILES notation for 1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol?
The canonical SMILES for 1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol is CCC(O)(O)C(O)(O)c1cnc(C(O)(O)C(O)(O)CC)cn1.
What is the InChIKey of 1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol?
The InChIKey is UIOPNKNTRYMSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8/c1-3-9(15,16)11(19,20)7-5-14-8(6-13-7)12(21,22)10(17,18)4-2/h5-6,15-22H,3-4H2,1-2H3.
What are the key properties of 1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol?
1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol has a molecular weight of 320.30 g/mol, XLogP of -3.07, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,2,2-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,2,2-tetrol is sourced from PubChem (CID 21255069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).