(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol

C15H19N3O6 — CID 44537937

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol
SMILES[11CH3]Oc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C15H19N3O6/c1-23-9-4-2-8(3-5-9)10-6-18(17-16-10)15-14(22)13(21)12(20)11(7-19)24-15/h2-6,11-15,19-22H,7H2,1H3/t11-,12+,13+,14-,15-/m1/s1/i1-1
InChIKeyBDGJXKOMXNXPDQ-MSXURBHGSA-N
MW336.33 g/mol
LogP-1.07
Rot. Bonds4

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol (PubChem CID 44537937) has the molecular formula C15H19N3O6 and a molecular weight of 336.33 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol
PubChem CID44537937
Molecular FormulaC15H19N3O6
Molecular Weight336.33 g/mol
Exact Mass336.14
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol
SMILES[11CH3]Oc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C15H19N3O6/c1-23-9-4-2-8(3-5-9)10-6-18(17-16-10)15-14(22)13(21)12(20)11(7-19)24-15/h2-6,11-15,19-22H,7H2,1H3/t11-,12+,13+,14-,15-/m1/s1/i1-1
InChIKeyBDGJXKOMXNXPDQ-MSXURBHGSA-N
XLogP-1.07
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol (CID 44537937) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol is [11CH3]Oc1ccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is BDGJXKOMXNXPDQ-MSXURBHGSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-23-9-4-2-8(3-5-9)10-6-18(17-16-10)15-14(22)13(21)12(20)11(7-19)24-15/h2-6,11-15,19-22H,7H2,1H3/t11-,12+,13+,14-,15-/m1/s1/i1-1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 336.33 g/mol, XLogP of -1.07, 4 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-(hydroxymethyl)-6-[4-(4-(111C)methoxyphenyl)triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 44537937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).