4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol

C14H26N4O6 — CID 22457871

IUPAC4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol
SMILESOCC(O)C(O)CNCc1cncc(CNCC(O)C(O)CO)n1
InChIInChI=1S/C14H26N4O6/c19-7-13(23)11(21)5-16-3-9-1-15-2-10(18-9)4-17-6-12(22)14(24)8-20/h1-2,11-14,16-17,19-24H,3-8H2
InChIKeyBATAMNOEYJDZLH-UHFFFAOYSA-N
MW346.38 g/mol
LogP-3.92
Rot. Bonds12

About 4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol

4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol (PubChem CID 22457871) has the molecular formula C14H26N4O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol.

Molecular Properties

Compound Name4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol
PubChem CID22457871
Molecular FormulaC14H26N4O6
Molecular Weight346.38 g/mol
Exact Mass346.19
IUPAC Name4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol
SMILESOCC(O)C(O)CNCc1cncc(CNCC(O)C(O)CO)n1
InChIInChI=1S/C14H26N4O6/c19-7-13(23)11(21)5-16-3-9-1-15-2-10(18-9)4-17-6-12(22)14(24)8-20/h1-2,11-14,16-17,19-24H,3-8H2
InChIKeyBATAMNOEYJDZLH-UHFFFAOYSA-N
XLogP-3.92
TPSA171.22 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.38
LogP ≤ 5-3.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol?
The IUPAC name of 4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol (CID 22457871) is 4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol.
What is the SMILES notation for 4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol?
The canonical SMILES for 4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol is OCC(O)C(O)CNCc1cncc(CNCC(O)C(O)CO)n1.
What is the InChIKey of 4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol?
The InChIKey is BATAMNOEYJDZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O6/c19-7-13(23)11(21)5-16-3-9-1-15-2-10(18-9)4-17-6-12(22)14(24)8-20/h1-2,11-14,16-17,19-24H,3-8H2.
What are the key properties of 4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol?
4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol has a molecular weight of 346.38 g/mol, XLogP of -3.92, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2,3,4-trihydroxybutylamino)methyl]pyrazin-2-yl]methylamino]butane-1,2,3-triol is sourced from PubChem (CID 22457871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).