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

C16H30N4O6 — CID 22457906

IUPAC4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol
SMILESCN(Cc1cncc(CN(C)CC(O)C(O)CO)n1)CC(O)C(O)CO
InChIInChI=1S/C16H30N4O6/c1-19(7-13(23)15(25)9-21)5-11-3-17-4-12(18-11)6-20(2)8-14(24)16(26)10-22/h3-4,13-16,21-26H,5-10H2,1-2H3
InChIKeyNUYAJCCNAOGUND-UHFFFAOYSA-N
MW374.44 g/mol
LogP-3.23
Rot. Bonds12

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

4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol (PubChem CID 22457906) has the molecular formula C16H30N4O6 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol.

Molecular Properties

Compound Name4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol
PubChem CID22457906
Molecular FormulaC16H30N4O6
Molecular Weight374.44 g/mol
Exact Mass374.22
IUPAC Name4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol
SMILESCN(Cc1cncc(CN(C)CC(O)C(O)CO)n1)CC(O)C(O)CO
InChIInChI=1S/C16H30N4O6/c1-19(7-13(23)15(25)9-21)5-11-3-17-4-12(18-11)6-20(2)8-14(24)16(26)10-22/h3-4,13-16,21-26H,5-10H2,1-2H3
InChIKeyNUYAJCCNAOGUND-UHFFFAOYSA-N
XLogP-3.23
TPSA153.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 5-3.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol?
The IUPAC name of 4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol (CID 22457906) is 4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol.
What is the SMILES notation for 4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol?
The canonical SMILES for 4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol is CN(Cc1cncc(CN(C)CC(O)C(O)CO)n1)CC(O)C(O)CO.
What is the InChIKey of 4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol?
The InChIKey is NUYAJCCNAOGUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6/c1-19(7-13(23)15(25)9-21)5-11-3-17-4-12(18-11)6-20(2)8-14(24)16(26)10-22/h3-4,13-16,21-26H,5-10H2,1-2H3.
What are the key properties of 4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol?
4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol has a molecular weight of 374.44 g/mol, XLogP of -3.23, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[6-[[methyl(2,3,4-trihydroxybutyl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,3-triol is sourced from PubChem (CID 22457906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).