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

C19H21N3O6 — CID 122214740

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol
SMILESCOc1ccc2cc(-c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc2c1
InChIInChI=1S/C19H21N3O6/c1-27-13-5-4-10-6-12(3-2-11(10)7-13)14-8-22(21-20-14)19-18(26)17(25)16(24)15(9-23)28-19/h2-8,15-19,23-26H,9H2,1H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyMSRQAZQTCBRKHE-UJWQCDCRSA-N
MW387.39 g/mol
LogP0.08
Rot. Bonds4

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol (PubChem CID 122214740) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol
PubChem CID122214740
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol
SMILESCOc1ccc2cc(-c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc2c1
InChIInChI=1S/C19H21N3O6/c1-27-13-5-4-10-6-12(3-2-11(10)7-13)14-8-22(21-20-14)19-18(26)17(25)16(24)15(9-23)28-19/h2-8,15-19,23-26H,9H2,1H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyMSRQAZQTCBRKHE-UJWQCDCRSA-N
XLogP0.08
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 86731886
(3R,4S,5S,6R)-6-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
CID 138520986
(2R,3R,4S,5S,6R)-2-[4-(4-bromophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46919202
(2R,3R,4S,5R,6R)-2-[4-(4-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46886017
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
(3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 136960658
(2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155075595
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol
CID 11675040
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-yltriazol-1-yl)oxane-3,4,5-triol
CID 46885373
(2R,3R,4S,5S)-2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]thiane-3,4,5-triol
CID 71511992
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol
CID 46885335
(2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46886014

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol (CID 122214740) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol is COc1ccc2cc(-c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc2c1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is MSRQAZQTCBRKHE-UJWQCDCRSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-27-13-5-4-10-6-12(3-2-11(10)7-13)14-8-22(21-20-14)19-18(26)17(25)16(24)15(9-23)28-19/h2-8,15-19,23-26H,9H2,1H3/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 387.39 g/mol, XLogP of 0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 122214740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).