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

C12H21N3O4S — CID 58940042

IUPAC(3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol
SMILESCCCc1cn([C@@H]2C(O)[C@H](SC)OC(CO)[C@@H]2O)nn1
InChIInChI=1S/C12H21N3O4S/c1-3-4-7-5-15(14-13-7)9-10(17)8(6-16)19-12(20-2)11(9)18/h5,8-12,16-18H,3-4,6H2,1-2H3/t8?,9-,10-,11?,12-/m0/s1
InChIKeyBPLPAEXIUKSCIA-MNALBRSASA-N
MW303.38 g/mol
LogP-0.43
Rot. Bonds5

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

(3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol (PubChem CID 58940042) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is (3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol.

Molecular Properties

Compound Name(3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol
PubChem CID58940042
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name(3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol
SMILESCCCc1cn([C@@H]2C(O)[C@H](SC)OC(CO)[C@@H]2O)nn1
InChIInChI=1S/C12H21N3O4S/c1-3-4-7-5-15(14-13-7)9-10(17)8(6-16)19-12(20-2)11(9)18/h5,8-12,16-18H,3-4,6H2,1-2H3/t8?,9-,10-,11?,12-/m0/s1
InChIKeyBPLPAEXIUKSCIA-MNALBRSASA-N
XLogP-0.43
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol with MolForge

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Related Compounds

N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide
CID 58940036
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol
CID 11675040
(3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol
CID 70898517
(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590142
(2R,3S,4S,5R)-2-(4-decyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590143
1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide
CID 70898513
(2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 57326570
(2R,5R)-2-ethyl-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-3,5-diol
CID 159878047
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol?
The IUPAC name of (3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol (CID 58940042) is (3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol.
What is the SMILES notation for (3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol?
The canonical SMILES for (3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol is CCCc1cn([C@@H]2C(O)[C@H](SC)OC(CO)[C@@H]2O)nn1.
What is the InChIKey of (3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol?
The InChIKey is BPLPAEXIUKSCIA-MNALBRSASA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-3-4-7-5-15(14-13-7)9-10(17)8(6-16)19-12(20-2)11(9)18/h5,8-12,16-18H,3-4,6H2,1-2H3/t8?,9-,10-,11?,12-/m0/s1.
What are the key properties of (3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol?
(3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol has a molecular weight of 303.38 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol is sourced from PubChem (CID 58940042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).