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

C16H30N4O6 — CID 22457926

IUPAC3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol
SMILESCN(Cc1cncc(CN(C)C(CO)C(O)CO)n1)C(CO)C(O)CO
InChIInChI=1S/C16H30N4O6/c1-19(13(7-21)15(25)9-23)5-11-3-17-4-12(18-11)6-20(2)14(8-22)16(26)10-24/h3-4,13-16,21-26H,5-10H2,1-2H3
InChIKeyRMKYLWOSAQJBPH-UHFFFAOYSA-N
MW374.44 g/mol
LogP-3.23
Rot. Bonds12

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

3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol (PubChem CID 22457926) has the molecular formula C16H30N4O6 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol.

Molecular Properties

Compound Name3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol
PubChem CID22457926
Molecular FormulaC16H30N4O6
Molecular Weight374.44 g/mol
Exact Mass374.22
IUPAC Name3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol
SMILESCN(Cc1cncc(CN(C)C(CO)C(O)CO)n1)C(CO)C(O)CO
InChIInChI=1S/C16H30N4O6/c1-19(13(7-21)15(25)9-23)5-11-3-17-4-12(18-11)6-20(2)14(8-22)16(26)10-24/h3-4,13-16,21-26H,5-10H2,1-2H3
InChIKeyRMKYLWOSAQJBPH-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 3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol?
The IUPAC name of 3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol (CID 22457926) is 3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol.
What is the SMILES notation for 3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol?
The canonical SMILES for 3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol is CN(Cc1cncc(CN(C)C(CO)C(O)CO)n1)C(CO)C(O)CO.
What is the InChIKey of 3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol?
The InChIKey is RMKYLWOSAQJBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6/c1-19(13(7-21)15(25)9-23)5-11-3-17-4-12(18-11)6-20(2)14(8-22)16(26)10-24/h3-4,13-16,21-26H,5-10H2,1-2H3.
What are the key properties of 3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol?
3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-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 3-[methyl-[[6-[[methyl(1,3,4-trihydroxybutan-2-yl)amino]methyl]pyrazin-2-yl]methyl]amino]butane-1,2,4-triol is sourced from PubChem (CID 22457926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).