3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol

C12H22N4O4 — CID 22457914

IUPAC3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol
SMILESOCC(O)CNCc1cncc(CNCC(O)CO)n1
InChIInChI=1S/C12H22N4O4/c17-7-11(19)5-14-3-9-1-13-2-10(16-9)4-15-6-12(20)8-18/h1-2,11-12,14-15,17-20H,3-8H2
InChIKeyRZSVGSWZOHCTGA-UHFFFAOYSA-N
MW286.33 g/mol
LogP-2.64
Rot. Bonds10

About 3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol

3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol (PubChem CID 22457914) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol
PubChem CID22457914
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol
SMILESOCC(O)CNCc1cncc(CNCC(O)CO)n1
InChIInChI=1S/C12H22N4O4/c17-7-11(19)5-14-3-9-1-13-2-10(16-9)4-15-6-12(20)8-18/h1-2,11-12,14-15,17-20H,3-8H2
InChIKeyRZSVGSWZOHCTGA-UHFFFAOYSA-N
XLogP-2.64
TPSA130.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.33
LogP ≤ 5-2.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol?
The IUPAC name of 3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol (CID 22457914) is 3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol?
The canonical SMILES for 3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol is OCC(O)CNCc1cncc(CNCC(O)CO)n1.
What is the InChIKey of 3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol?
The InChIKey is RZSVGSWZOHCTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4/c17-7-11(19)5-14-3-9-1-13-2-10(16-9)4-15-6-12(20)8-18/h1-2,11-12,14-15,17-20H,3-8H2.
What are the key properties of 3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol?
3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol has a molecular weight of 286.33 g/mol, XLogP of -2.64, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2,3-dihydroxypropylamino)methyl]pyrazin-2-yl]methylamino]propane-1,2-diol is sourced from PubChem (CID 22457914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).