(2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol

C13H23N3O6 — CID 46885768

IUPAC(2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@@H]1O[C@H](Cn2cc(CCCCO)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H23N3O6/c1-21-13-12(20)11(19)10(18)9(22-13)7-16-6-8(14-15-16)4-2-3-5-17/h6,9-13,17-20H,2-5,7H2,1H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyLHHRIHJTSSYINZ-KSSYENDESA-N
MW317.34 g/mol
LogP-1.95
Rot. Bonds7

About (2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 46885768) has the molecular formula C13H23N3O6 and a molecular weight of 317.34 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
PubChem CID46885768
Molecular FormulaC13H23N3O6
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Name(2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@@H]1O[C@H](Cn2cc(CCCCO)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H23N3O6/c1-21-13-12(20)11(19)10(18)9(22-13)7-16-6-8(14-15-16)4-2-3-5-17/h6,9-13,17-20H,2-5,7H2,1H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyLHHRIHJTSSYINZ-KSSYENDESA-N
XLogP-1.95
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol (CID 46885768) is (2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol is CO[C@@H]1O[C@H](Cn2cc(CCCCO)nn2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is LHHRIHJTSSYINZ-KSSYENDESA-N. The full InChI is InChI=1S/C13H23N3O6/c1-21-13-12(20)11(19)10(18)9(22-13)7-16-6-8(14-15-16)4-2-3-5-17/h6,9-13,17-20H,2-5,7H2,1H3/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 317.34 g/mol, XLogP of -1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[[4-(4-hydroxybutyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 46885768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).