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

C16H20N4O8 — CID 57400846

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(-n2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C16H20N4O8/c21-8-12-13(22)14(23)15(24)16(28-12)27-6-5-9-7-19(18-17-9)10-1-3-11(4-2-10)20(25)26/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13-,14+,15+,16+/m1/s1
InChIKeyDGNCIOKJDPOOAI-OWYFMNJBSA-N
MW396.36 g/mol
LogP-1.47
Rot. Bonds7

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

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol (PubChem CID 57400846) has the molecular formula C16H20N4O8 and a molecular weight of 396.36 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol
PubChem CID57400846
Molecular FormulaC16H20N4O8
Molecular Weight396.36 g/mol
Exact Mass396.13
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(-n2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C16H20N4O8/c21-8-12-13(22)14(23)15(24)16(28-12)27-6-5-9-7-19(18-17-9)10-1-3-11(4-2-10)20(25)26/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13-,14+,15+,16+/m1/s1
InChIKeyDGNCIOKJDPOOAI-OWYFMNJBSA-N
XLogP-1.47
TPSA173.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol (CID 57400846) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol is O=[N+]([O-])c1ccc(-n2cc(CCO[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-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol?
The InChIKey is DGNCIOKJDPOOAI-OWYFMNJBSA-N. The full InChI is InChI=1S/C16H20N4O8/c21-8-12-13(22)14(23)15(24)16(28-12)27-6-5-9-7-19(18-17-9)10-1-3-11(4-2-10)20(25)26/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13-,14+,15+,16+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol has a molecular weight of 396.36 g/mol, XLogP of -1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-(4-nitrophenyl)triazol-4-yl]ethoxy]oxane-3,4,5-triol is sourced from PubChem (CID 57400846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).