2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H22N4O6 — CID 44814807

IUPAC2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2nnn(C3OC(CO)C(O)C(O)C3O)n2)cc1
InChIInChI=1S/C16H22N4O6/c1-2-25-10-5-3-9(4-6-10)7-12-17-19-20(18-12)16-15(24)14(23)13(22)11(8-21)26-16/h3-6,11,13-16,21-24H,2,7-8H2,1H3
InChIKeyXLGXDNJALSOQCE-UHFFFAOYSA-N
MW366.37 g/mol
LogP-1.37
Rot. Bonds6

About 2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 44814807) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID44814807
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2nnn(C3OC(CO)C(O)C(O)C3O)n2)cc1
InChIInChI=1S/C16H22N4O6/c1-2-25-10-5-3-9(4-6-10)7-12-17-19-20(18-12)16-15(24)14(23)13(22)11(8-21)26-16/h3-6,11,13-16,21-24H,2,7-8H2,1H3
InChIKeyXLGXDNJALSOQCE-UHFFFAOYSA-N
XLogP-1.37
TPSA142.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44814808
2-(hydroxymethyl)-6-[5-(2-phenylethyl)tetrazol-2-yl]oxane-3,4,5-triol
CID 44816688
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175393047
(3R,4S,5S,6R)-2-[[4-[(4-ethoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90810067
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70810686
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66625093
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-3-hydroxy-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90086962
(3R,4R,5S)-2-[[5-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-8-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163705361
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123498421

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 44814807) is 2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2nnn(C3OC(CO)C(O)C(O)C3O)n2)cc1.
What is the InChIKey of 2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XLGXDNJALSOQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-2-25-10-5-3-9(4-6-10)7-12-17-19-20(18-12)16-15(24)14(23)13(22)11(8-21)26-16/h3-6,11,13-16,21-24H,2,7-8H2,1H3.
What are the key properties of 2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 366.37 g/mol, XLogP of -1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 44814807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).