(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol

C17H23N3O7 — CID 57339139

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol
SMILESOCc1cn(CCc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)nn1
InChIInChI=1S/C17H23N3O7/c21-8-11-7-20(19-18-11)6-5-10-1-3-12(4-2-10)26-17-16(25)15(24)14(23)13(9-22)27-17/h1-4,7,13-17,21-25H,5-6,8-9H2/t13-,14-,15+,16+,17+/m1/s1
InChIKeyBCFCTVRYNLVCND-NRKLIOEPSA-N
MW381.39 g/mol
LogP-1.81
Rot. Bonds7

About (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol (PubChem CID 57339139) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol
PubChem CID57339139
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol
SMILESOCc1cn(CCc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)nn1
InChIInChI=1S/C17H23N3O7/c21-8-11-7-20(19-18-11)6-5-10-1-3-12(4-2-10)26-17-16(25)15(24)14(23)13(9-22)27-17/h1-4,7,13-17,21-25H,5-6,8-9H2/t13-,14-,15+,16+,17+/m1/s1
InChIKeyBCFCTVRYNLVCND-NRKLIOEPSA-N
XLogP-1.81
TPSA150.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol (CID 57339139) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol is OCc1cn(CCc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)nn1.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol?
The InChIKey is BCFCTVRYNLVCND-NRKLIOEPSA-N. The full InChI is InChI=1S/C17H23N3O7/c21-8-11-7-20(19-18-11)6-5-10-1-3-12(4-2-10)26-17-16(25)15(24)14(23)13(9-22)27-17/h1-4,7,13-17,21-25H,5-6,8-9H2/t13-,14-,15+,16+,17+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol has a molecular weight of 381.39 g/mol, XLogP of -1.81, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 57339139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).