(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol

C16H21N3O5S — CID 11675040

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol
SMILESCOc1ccc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]3O)nn2)cc1
InChIInChI=1S/C16H21N3O5S/c1-23-10-5-3-9(4-6-10)11-7-19(18-17-11)13-14(21)12(8-20)24-16(25-2)15(13)22/h3-7,12-16,20-22H,8H2,1-2H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyNUVARWXRYAVHHV-CWVYHPPDSA-N
MW367.43 g/mol
LogP0.30
Rot. Bonds5

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol (PubChem CID 11675040) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol
PubChem CID11675040
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol
SMILESCOc1ccc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]3O)nn2)cc1
InChIInChI=1S/C16H21N3O5S/c1-23-10-5-3-9(4-6-10)11-7-19(18-17-11)13-14(21)12(8-20)24-16(25-2)15(13)22/h3-7,12-16,20-22H,8H2,1-2H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyNUVARWXRYAVHHV-CWVYHPPDSA-N
XLogP0.30
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol
CID 58940042
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol
CID 126740728
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol
CID 122214740
(2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 148827212
(2S,3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 140820580
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 129261745
(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 118507865
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 126624445
(3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol
CID 70898517
(3R,4S,6R)-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 140821042
(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)oxane-3,5-diol
CID 140820573
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 170691939

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol (CID 11675040) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol is COc1ccc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]3O)nn2)cc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol?
The InChIKey is NUVARWXRYAVHHV-CWVYHPPDSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-23-10-5-3-9(4-6-10)11-7-19(18-17-11)13-14(21)12(8-20)24-16(25-2)15(13)22/h3-7,12-16,20-22H,8H2,1-2H3/t12-,13+,14+,15-,16+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol has a molecular weight of 367.43 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol is sourced from PubChem (CID 11675040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).