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

C16H20N4O7 — CID 57395103

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(Cn2cc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C16H20N4O7/c21-8-13-15(23)16(24)14(22)12(27-13)5-10-7-19(18-17-10)6-9-1-3-11(4-2-9)20(25)26/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13+,14-,15+,16+/m0/s1
InChIKeyISRVZUYHRLVGIM-ZVDSWSACSA-N
MW380.36 g/mol
LogP-1.38
Rot. Bonds6

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol (PubChem CID 57395103) has the molecular formula C16H20N4O7 and a molecular weight of 380.36 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol
PubChem CID57395103
Molecular FormulaC16H20N4O7
Molecular Weight380.36 g/mol
Exact Mass380.13
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(Cn2cc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C16H20N4O7/c21-8-13-15(23)16(24)14(22)12(27-13)5-10-7-19(18-17-10)6-9-1-3-11(4-2-9)20(25)26/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13+,14-,15+,16+/m0/s1
InChIKeyISRVZUYHRLVGIM-ZVDSWSACSA-N
XLogP-1.38
TPSA164.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol (CID 57395103) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol is O=[N+]([O-])c1ccc(Cn2cc(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol?
The InChIKey is ISRVZUYHRLVGIM-ZVDSWSACSA-N. The full InChI is InChI=1S/C16H20N4O7/c21-8-13-15(23)16(24)14(22)12(27-13)5-10-7-19(18-17-10)6-9-1-3-11(4-2-9)20(25)26/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13+,14-,15+,16+/m0/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol has a molecular weight of 380.36 g/mol, XLogP of -1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 57395103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).