(2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol

C14H21NO8 — CID 3034219

IUPAC(2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol
SMILESCc1ncc(COC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c(CO)c1O
InChIInChI=1S/C14H21NO8/c1-6-10(17)8(3-16)7(2-15-6)4-22-5-9-11(18)12(19)13(20)14(21)23-9/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1
InChIKeyZWEVNIGTHQCGQT-RGCYKPLRSA-N
MW331.32 g/mol
LogP-2.10
Rot. Bonds5

About (2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol

(2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol (PubChem CID 3034219) has the molecular formula C14H21NO8 and a molecular weight of 331.32 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol
PubChem CID3034219
Molecular FormulaC14H21NO8
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name(2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol
SMILESCc1ncc(COC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c(CO)c1O
InChIInChI=1S/C14H21NO8/c1-6-10(17)8(3-16)7(2-15-6)4-22-5-9-11(18)12(19)13(20)14(21)23-9/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1
InChIKeyZWEVNIGTHQCGQT-RGCYKPLRSA-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 (2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol (CID 3034219) is (2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol is Cc1ncc(COC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c(CO)c1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol?
The InChIKey is ZWEVNIGTHQCGQT-RGCYKPLRSA-N. The full InChI is InChI=1S/C14H21NO8/c1-6-10(17)8(3-16)7(2-15-6)4-22-5-9-11(18)12(19)13(20)14(21)23-9/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol?
(2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol 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 (2R,3R,4S,5S,6R)-6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxymethyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 3034219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).