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

C12H20N2O8 — CID 87151883

IUPAC4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol
SMILESOC(CCC(O)(O)O)c1cnc(C(O)CCC(O)(O)O)cn1
InChIInChI=1S/C12H20N2O8/c15-9(1-3-11(17,18)19)7-5-14-8(6-13-7)10(16)2-4-12(20,21)22/h5-6,9-10,15-22H,1-4H2
InChIKeyJSWFYUQLYCPNMN-UHFFFAOYSA-N
MW320.30 g/mol
LogP-2.63
Rot. Bonds8

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

4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol (PubChem CID 87151883) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is 4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol.

Molecular Properties

Compound Name4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol
PubChem CID87151883
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol
SMILESOC(CCC(O)(O)O)c1cnc(C(O)CCC(O)(O)O)cn1
InChIInChI=1S/C12H20N2O8/c15-9(1-3-11(17,18)19)7-5-14-8(6-13-7)10(16)2-4-12(20,21)22/h5-6,9-10,15-22H,1-4H2
InChIKeyJSWFYUQLYCPNMN-UHFFFAOYSA-N
XLogP-2.63
TPSA187.62 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.30
LogP ≤ 5-2.63
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 4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol?
The IUPAC name of 4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol (CID 87151883) is 4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol.
What is the SMILES notation for 4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol?
The canonical SMILES for 4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol is OC(CCC(O)(O)O)c1cnc(C(O)CCC(O)(O)O)cn1.
What is the InChIKey of 4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol?
The InChIKey is JSWFYUQLYCPNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8/c15-9(1-3-11(17,18)19)7-5-14-8(6-13-7)10(16)2-4-12(20,21)22/h5-6,9-10,15-22H,1-4H2.
What are the key properties of 4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol?
4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol has a molecular weight of 320.30 g/mol, XLogP of -2.63, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,4,4,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,1,1,4-tetrol is sourced from PubChem (CID 87151883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).