(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol

C23H44N4O5 — CID 53466618

IUPAC(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol
SMILESCCCCCCCCCCCCCCn1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)nn1
InChIInChI=1S/C23H44N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-15-18(25-26-27)17-31-23-20(24)22(30)21(29)19(16-28)32-23/h15,19-23,28-30H,2-14,16-17,24H2,1H3/t19-,20-,21-,22-,23-/m1/s1
InChIKeyUCIMKEASXDKFJR-GNJRFXKQSA-N
MW456.63 g/mol
LogP2.26
Rot. Bonds17

About (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol

(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol (PubChem CID 53466618) has the molecular formula C23H44N4O5 and a molecular weight of 456.63 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol
PubChem CID53466618
Molecular FormulaC23H44N4O5
Molecular Weight456.63 g/mol
Exact Mass456.33
IUPAC Name(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol
SMILESCCCCCCCCCCCCCCn1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)nn1
InChIInChI=1S/C23H44N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-15-18(25-26-27)17-31-23-20(24)22(30)21(29)19(16-28)32-23/h15,19-23,28-30H,2-14,16-17,24H2,1H3/t19-,20-,21-,22-,23-/m1/s1
InChIKeyUCIMKEASXDKFJR-GNJRFXKQSA-N
XLogP2.26
TPSA135.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 52.26
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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Related Compounds

2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
CID 71588093
(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol
CID 102266803
(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102450681
(2S,3S,4S,5S,6R)-2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139212609
N-[(2S,3R,4R,5S,6R)-2-[2-[4-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71467188
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris[9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoyloxy]oxan-2-yl]methyl 9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoate
CID 102393082
(2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol
CID 73054242
(2S,3S,4S)-4-amino-2-[(1-dodecyltriazol-4-yl)methoxymethyl]oxolan-3-ol
CID 73054245
(2S,3S,4S)-4-amino-2-[(1-decyltriazol-4-yl)methoxymethyl]oxolan-3-ol
CID 73054244
(2R,3S,4R,5R,6R)-5-amino-6-butoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 10879084
N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide
CID 102399262

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol (CID 53466618) is (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol is CCCCCCCCCCCCCCn1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)nn1.
What is the InChIKey of (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol?
The InChIKey is UCIMKEASXDKFJR-GNJRFXKQSA-N. The full InChI is InChI=1S/C23H44N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-15-18(25-26-27)17-31-23-20(24)22(30)21(29)19(16-28)32-23/h15,19-23,28-30H,2-14,16-17,24H2,1H3/t19-,20-,21-,22-,23-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol?
(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol has a molecular weight of 456.63 g/mol, XLogP of 2.26, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol is sourced from PubChem (CID 53466618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).