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

C17H23N3O5 — CID 138520938

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(CCCc3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H23N3O5/c21-10-13-14(22)15(23)16(24)17(25-13)20-9-12(18-19-20)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-17,21-24H,4,7-8,10H2/t13-,14-,15+,16-,17-/m1/s1
InChIKeyJKPUDBOXJGAAHF-NQNKBUKLSA-N
MW349.39 g/mol
LogP-0.57
Rot. Bonds6

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol (PubChem CID 138520938) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
PubChem CID138520938
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(CCCc3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H23N3O5/c21-10-13-14(22)15(23)16(24)17(25-13)20-9-12(18-19-20)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-17,21-24H,4,7-8,10H2/t13-,14-,15+,16-,17-/m1/s1
InChIKeyJKPUDBOXJGAAHF-NQNKBUKLSA-N
XLogP-0.57
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol (CID 138520938) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](n2cc(CCCc3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is JKPUDBOXJGAAHF-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H23N3O5/c21-10-13-14(22)15(23)16(24)17(25-13)20-9-12(18-19-20)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-17,21-24H,4,7-8,10H2/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 349.39 g/mol, XLogP of -0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 138520938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).