(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol

C16H20N2O6 — CID 100927769

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc(Cc3ncc[nH]3)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20N2O6/c19-8-11-13(20)14(21)15(22)16(24-11)23-10-3-1-9(2-4-10)7-12-17-5-6-18-12/h1-6,11,13-16,19-22H,7-8H2,(H,17,18)/t11-,13+,14+,15-,16-/m1/s1
InChIKeyPVXWBKJKWJZGQJ-DZQJYWQESA-N
MW336.34 g/mol
LogP-0.82
Rot. Bonds5

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol (PubChem CID 100927769) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol
PubChem CID100927769
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc(Cc3ncc[nH]3)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20N2O6/c19-8-11-13(20)14(21)15(22)16(24-11)23-10-3-1-9(2-4-10)7-12-17-5-6-18-12/h1-6,11,13-16,19-22H,7-8H2,(H,17,18)/t11-,13+,14+,15-,16-/m1/s1
InChIKeyPVXWBKJKWJZGQJ-DZQJYWQESA-N
XLogP-0.82
TPSA128.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 100927770
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol (CID 100927769) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2ccc(Cc3ncc[nH]3)cc2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol?
The InChIKey is PVXWBKJKWJZGQJ-DZQJYWQESA-N. The full InChI is InChI=1S/C16H20N2O6/c19-8-11-13(20)14(21)15(22)16(24-11)23-10-3-1-9(2-4-10)7-12-17-5-6-18-12/h1-6,11,13-16,19-22H,7-8H2,(H,17,18)/t11-,13+,14+,15-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol has a molecular weight of 336.34 g/mol, XLogP of -0.82, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 100927769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).