(3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C13H17NO8 — CID 46781375

IUPAC(3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1c(O[C@H]2OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)c(=O)ccn1C
InChIInChI=1S/C13H17NO8/c1-5-10(6(15)3-4-14(5)2)21-13-9(18)7(16)8(17)11(22-13)12(19)20/h3-4,7-9,11,13,16-18H,1-2H3,(H,19,20)/t7-,8-,9-,11?,13+/m1/s1
InChIKeyVOJFZOAEFOZFIL-VLSLFRSYSA-N
MW315.28 g/mol
LogP-2.04
Rot. Bonds3

About (3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 46781375) has the molecular formula C13H17NO8 and a molecular weight of 315.28 g/mol. Its IUPAC name is (3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID46781375
Molecular FormulaC13H17NO8
Molecular Weight315.28 g/mol
Exact Mass315.10
IUPAC Name(3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1c(O[C@H]2OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)c(=O)ccn1C
InChIInChI=1S/C13H17NO8/c1-5-10(6(15)3-4-14(5)2)21-13-9(18)7(16)8(17)11(22-13)12(19)20/h3-4,7-9,11,13,16-18H,1-2H3,(H,19,20)/t7-,8-,9-,11?,13+/m1/s1
InChIKeyVOJFZOAEFOZFIL-VLSLFRSYSA-N
XLogP-2.04
TPSA138.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 46781375) is (3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1c(O[C@H]2OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)c(=O)ccn1C.
What is the InChIKey of (3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VOJFZOAEFOZFIL-VLSLFRSYSA-N. The full InChI is InChI=1S/C13H17NO8/c1-5-10(6(15)3-4-14(5)2)21-13-9(18)7(16)8(17)11(22-13)12(19)20/h3-4,7-9,11,13,16-18H,1-2H3,(H,19,20)/t7-,8-,9-,11?,13+/m1/s1.
What are the key properties of (3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 315.28 g/mol, XLogP of -2.04, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 46781375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).