2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol

C20H20N2O6 — CID 71099175

IUPAC2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol
SMILESOCC1OC(Oc2ccc(-c3ccc4ncncc4c3)cc2)C(O)C(O)C1O
InChIInChI=1S/C20H20N2O6/c23-9-16-17(24)18(25)19(26)20(28-16)27-14-4-1-11(2-5-14)12-3-6-15-13(7-12)8-21-10-22-15/h1-8,10,16-20,23-26H,9H2
InChIKeyGTJKYOTVBQGSRY-UHFFFAOYSA-N
MW384.39 g/mol
LogP0.48
Rot. Bonds4

About 2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol

2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol (PubChem CID 71099175) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol
PubChem CID71099175
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol
SMILESOCC1OC(Oc2ccc(-c3ccc4ncncc4c3)cc2)C(O)C(O)C1O
InChIInChI=1S/C20H20N2O6/c23-9-16-17(24)18(25)19(26)20(28-16)27-14-4-1-11(2-5-14)12-3-6-15-13(7-12)8-21-10-22-15/h1-8,10,16-20,23-26H,9H2
InChIKeyGTJKYOTVBQGSRY-UHFFFAOYSA-N
XLogP0.48
TPSA125.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol
CID 57414137
(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
2-(hydroxymethyl)-6-(4-quinazolin-8-ylphenoxy)oxane-3,4,5-triol
CID 71099216
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide
CID 71074312
N-pyridin-3-yl-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 71074473
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(4-undecoxyphenyl)phenoxy]oxane-3,4,5-triol
CID 102054405
methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 56674552

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol (CID 71099175) is 2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol is OCC1OC(Oc2ccc(-c3ccc4ncncc4c3)cc2)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol?
The InChIKey is GTJKYOTVBQGSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c23-9-16-17(24)18(25)19(26)20(28-16)27-14-4-1-11(2-5-14)12-3-6-15-13(7-12)8-21-10-22-15/h1-8,10,16-20,23-26H,9H2.
What are the key properties of 2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol?
2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol has a molecular weight of 384.39 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(4-quinazolin-6-ylphenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 71099175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).