(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol

C17H23N3O7 — CID 57399085

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
SMILESCOc1ccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C17H23N3O7/c1-25-12-4-2-10(3-5-12)6-20-7-11(18-19-20)9-26-17-16(24)15(23)14(22)13(8-21)27-17/h2-5,7,13-17,21-24H,6,8-9H2,1H3/t13-,14-,15+,16+,17+/m1/s1
InChIKeyIELWRFDOQYKXIP-NRKLIOEPSA-N
MW381.39 g/mol
LogP-1.35
Rot. Bonds7

About (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol (PubChem CID 57399085) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
PubChem CID57399085
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
SMILESCOc1ccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C17H23N3O7/c1-25-12-4-2-10(3-5-12)6-20-7-11(18-19-20)9-26-17-16(24)15(23)14(22)13(8-21)27-17/h2-5,7,13-17,21-24H,6,8-9H2,1H3/t13-,14-,15+,16+,17+/m1/s1
InChIKeyIELWRFDOQYKXIP-NRKLIOEPSA-N
XLogP-1.35
TPSA139.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol (CID 57399085) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol is COc1ccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is IELWRFDOQYKXIP-NRKLIOEPSA-N. The full InChI is InChI=1S/C17H23N3O7/c1-25-12-4-2-10(3-5-12)6-20-7-11(18-19-20)9-26-17-16(24)15(23)14(22)13(8-21)27-17/h2-5,7,13-17,21-24H,6,8-9H2,1H3/t13-,14-,15+,16+,17+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 381.39 g/mol, XLogP of -1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 57399085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).