1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one

C13H19NO7 — CID 135256946

IUPAC1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one
SMILESCc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)ccn1C
InChIInChI=1S/C13H19NO7/c1-6-12(7(16)3-4-14(6)2)21-13-11(19)10(18)9(17)8(5-15)20-13/h3-4,8-11,13,15,17-19H,5H2,1-2H3/t8-,9+,10+,11-,13+/m1/s1
InChIKeyMGEAJAIJLNZVTP-LNSPPBFMSA-N
MW301.30 g/mol
LogP-2.13
Rot. Bonds3

About 1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one

1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one (PubChem CID 135256946) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one.

Molecular Properties

Compound Name1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one
PubChem CID135256946
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one
SMILESCc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)ccn1C
InChIInChI=1S/C13H19NO7/c1-6-12(7(16)3-4-14(6)2)21-13-11(19)10(18)9(17)8(5-15)20-13/h3-4,8-11,13,15,17-19H,5H2,1-2H3/t8-,9+,10+,11-,13+/m1/s1
InChIKeyMGEAJAIJLNZVTP-LNSPPBFMSA-N
XLogP-2.13
TPSA121.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one?
The IUPAC name of 1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one (CID 135256946) is 1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one.
What is the SMILES notation for 1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one?
The canonical SMILES for 1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one is Cc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)ccn1C.
What is the InChIKey of 1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one?
The InChIKey is MGEAJAIJLNZVTP-LNSPPBFMSA-N. The full InChI is InChI=1S/C13H19NO7/c1-6-12(7(16)3-4-14(6)2)21-13-11(19)10(18)9(17)8(5-15)20-13/h3-4,8-11,13,15,17-19H,5H2,1-2H3/t8-,9+,10+,11-,13+/m1/s1.
What are the key properties of 1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one?
1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one has a molecular weight of 301.30 g/mol, XLogP of -2.13, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-4-one is sourced from PubChem (CID 135256946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).