(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol

C19H21N3O4S — CID 11617978

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol
SMILESCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc4ccccc34)nn2)[C@H]1O
InChIInChI=1S/C19H21N3O4S/c1-27-19-18(25)16(17(24)15(10-23)26-19)22-9-14(20-21-22)13-8-4-6-11-5-2-3-7-12(11)13/h2-9,15-19,23-25H,10H2,1H3/t15-,16+,17+,18-,19+/m1/s1
InChIKeyVNQQRYYHEQNDTE-SPOLIRPYSA-N
MW387.46 g/mol
LogP1.44
Rot. Bonds4

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol (PubChem CID 11617978) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol
PubChem CID11617978
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol
SMILESCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc4ccccc34)nn2)[C@H]1O
InChIInChI=1S/C19H21N3O4S/c1-27-19-18(25)16(17(24)15(10-23)26-19)22-9-14(20-21-22)13-8-4-6-11-5-2-3-7-12(11)13/h2-9,15-19,23-25H,10H2,1H3/t15-,16+,17+,18-,19+/m1/s1
InChIKeyVNQQRYYHEQNDTE-SPOLIRPYSA-N
XLogP1.44
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol (CID 11617978) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol is CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc4ccccc34)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol?
The InChIKey is VNQQRYYHEQNDTE-SPOLIRPYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-27-19-18(25)16(17(24)15(10-23)26-19)22-9-14(20-21-22)13-8-4-6-11-5-2-3-7-12(11)13/h2-9,15-19,23-25H,10H2,1H3/t15-,16+,17+,18-,19+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol has a molecular weight of 387.46 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol is sourced from PubChem (CID 11617978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).