2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

C12H20N2O5 — CID 107850733

IUPAC2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCc1ncc(CO)c(CNC(CO)(CO)CO)c1O
InChIInChI=1S/C12H20N2O5/c1-8-11(19)10(9(4-15)2-13-8)3-14-12(5-16,6-17)7-18/h2,14-19H,3-7H2,1H3
InChIKeyONWFHVZCBBRTAS-UHFFFAOYSA-N
MW272.30 g/mol
LogP-1.61
Rot. Bonds7

About 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107850733) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107850733
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCc1ncc(CO)c(CNC(CO)(CO)CO)c1O
InChIInChI=1S/C12H20N2O5/c1-8-11(19)10(9(4-15)2-13-8)3-14-12(5-16,6-17)7-18/h2,14-19H,3-7H2,1H3
InChIKeyONWFHVZCBBRTAS-UHFFFAOYSA-N
XLogP-1.61
TPSA126.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.30
LogP ≤ 5-1.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107850733) is 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is Cc1ncc(CO)c(CNC(CO)(CO)CO)c1O.
What is the InChIKey of 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is ONWFHVZCBBRTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-8-11(19)10(9(4-15)2-13-8)3-14-12(5-16,6-17)7-18/h2,14-19H,3-7H2,1H3.
What are the key properties of 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 272.30 g/mol, XLogP of -1.61, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107850733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).