2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C14H21NO8 — CID 3321053

IUPAC2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ncc(COC2OC(CO)C(O)C(O)C2O)c(CO)c1O
InChIInChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3
InChIKeyMDLTWTOQCHCLSZ-UHFFFAOYSA-N
MW331.32 g/mol
LogP-2.10
Rot. Bonds5

About 2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 3321053) has the molecular formula C14H21NO8 and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID3321053
Molecular FormulaC14H21NO8
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ncc(COC2OC(CO)C(O)C(O)C2O)c(CO)c1O
InChIInChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3
InChIKeyMDLTWTOQCHCLSZ-UHFFFAOYSA-N
XLogP-2.10
TPSA152.73 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.32
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 3321053) is 2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ncc(COC2OC(CO)C(O)C(O)C2O)c(CO)c1O.
What is the InChIKey of 2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MDLTWTOQCHCLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3.
What are the key properties of 2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 331.32 g/mol, XLogP of -2.10, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 3321053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).