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

C25H47N3O6 — CID 122187120

IUPAC(2R,3R,4S,5R,6R)-2-[4-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C25H47N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-19-20-17-28(27-26-20)25-24(32)23(31)22(30)21(18-29)34-25/h17,21-25,29-32H,2-16,18-19H2,1H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyAYRXWWZBCRQBGX-ZLOLNMDISA-N
MW485.67 g/mol
LogP3.25
Rot. Bonds19

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

(2R,3R,4S,5R,6R)-2-[4-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 122187120) has the molecular formula C25H47N3O6 and a molecular weight of 485.67 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[4-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[4-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID122187120
Molecular FormulaC25H47N3O6
Molecular Weight485.67 g/mol
Exact Mass485.35
IUPAC Name(2R,3R,4S,5R,6R)-2-[4-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C25H47N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-19-20-17-28(27-26-20)25-24(32)23(31)22(30)21(18-29)34-25/h17,21-25,29-32H,2-16,18-19H2,1H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyAYRXWWZBCRQBGX-ZLOLNMDISA-N
XLogP3.25
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 53.25
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-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[4-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 122187120) is (2R,3R,4S,5R,6R)-2-[4-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[4-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[4-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[4-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AYRXWWZBCRQBGX-ZLOLNMDISA-N. The full InChI is InChI=1S/C25H47N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-19-20-17-28(27-26-20)25-24(32)23(31)22(30)21(18-29)34-25/h17,21-25,29-32H,2-16,18-19H2,1H3/t21-,22+,23+,24-,25-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[4-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[4-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 485.67 g/mol, XLogP of 3.25, 19 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-(hexadecoxymethyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 122187120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).