(2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol

C19H27N3O6S — CID 25146911

IUPAC(2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@H]([C@@H]([C@@H](C)O)n2cc(COCc3ccccc3)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H27N3O6S/c1-11(23)14(18-16(25)15(24)17(26)19(28-18)29-2)22-8-13(20-21-22)10-27-9-12-6-4-3-5-7-12/h3-8,11,14-19,23-26H,9-10H2,1-2H3/t11-,14-,15+,16-,17-,18-,19-/m1/s1
InChIKeyMYNDCASHKXHZMT-JAEYZEFRSA-N
MW425.51 g/mol
LogP0.09
Rot. Bonds8

About (2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 25146911) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID25146911
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name(2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@H]([C@@H]([C@@H](C)O)n2cc(COCc3ccccc3)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H27N3O6S/c1-11(23)14(18-16(25)15(24)17(26)19(28-18)29-2)22-8-13(20-21-22)10-27-9-12-6-4-3-5-7-12/h3-8,11,14-19,23-26H,9-10H2,1-2H3/t11-,14-,15+,16-,17-,18-,19-/m1/s1
InChIKeyMYNDCASHKXHZMT-JAEYZEFRSA-N
XLogP0.09
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

5-[1-[4-(phenylmethoxymethyl)triazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
CID 72846981
2-[4-(phenylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol
CID 59360693
(2S,3R,4S,5R)-2-[4-(phenylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol
CID 25011962
(2R,3R,4S,5R,6S)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-6-methylsulfanyloxane-3,4,5-triol
CID 124928924
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
[(1S)-2-phenylmethoxy-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl] methanesulfonate
CID 101148234
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-N-(2-phenylethyl)propanamide
CID 124938567
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2R,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 10874840
(2S,3S)-3-methyl-4-phenylmethoxy-1-[(2R,3S)-3-[(2S)-1-phenylmethoxypropan-2-yl]oxiran-2-yl]butan-2-ol
CID 11111788
1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
CID 155768067

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol (CID 25146911) is (2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1O[C@H]([C@@H]([C@@H](C)O)n2cc(COCc3ccccc3)nn2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is MYNDCASHKXHZMT-JAEYZEFRSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-11(23)14(18-16(25)15(24)17(26)19(28-18)29-2)22-8-13(20-21-22)10-27-9-12-6-4-3-5-7-12/h3-8,11,14-19,23-26H,9-10H2,1-2H3/t11-,14-,15+,16-,17-,18-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 425.51 g/mol, XLogP of 0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxy-1-[4-(phenylmethoxymethyl)triazol-1-yl]propyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 25146911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).