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

C14H18N4O4S — CID 11631444

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol
SMILESCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccnc3)nn2)[C@H]1O
InChIInChI=1S/C14H18N4O4S/c1-23-14-13(21)11(12(20)10(7-19)22-14)18-6-9(16-17-18)8-3-2-4-15-5-8/h2-6,10-14,19-21H,7H2,1H3/t10-,11+,12+,13-,14+/m1/s1
InChIKeyAFHDRFIWILRWQN-HTOAHKCRSA-N
MW338.39 g/mol
LogP-0.32
Rot. Bonds4

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

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol (PubChem CID 11631444) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol
PubChem CID11631444
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol
SMILESCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccnc3)nn2)[C@H]1O
InChIInChI=1S/C14H18N4O4S/c1-23-14-13(21)11(12(20)10(7-19)22-14)18-6-9(16-17-18)8-3-2-4-15-5-8/h2-6,10-14,19-21H,7H2,1H3/t10-,11+,12+,13-,14+/m1/s1
InChIKeyAFHDRFIWILRWQN-HTOAHKCRSA-N
XLogP-0.32
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol (CID 11631444) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol is CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccnc3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol?
The InChIKey is AFHDRFIWILRWQN-HTOAHKCRSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-23-14-13(21)11(12(20)10(7-19)22-14)18-6-9(16-17-18)8-3-2-4-15-5-8/h2-6,10-14,19-21H,7H2,1H3/t10-,11+,12+,13-,14+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol has a molecular weight of 338.39 g/mol, XLogP of -0.32, 4 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)-6-methylsulfanyl-4-(4-pyridin-3-yltriazol-1-yl)oxane-3,5-diol is sourced from PubChem (CID 11631444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).