(2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol

C12H13ClN4O7 — CID 126673257

IUPAC(2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
SMILES[N-]=[N+]=N[C@H]1C(Oc2ccc([N+](=O)[O-])cc2Cl)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13ClN4O7/c13-6-3-5(17(21)22)1-2-7(6)23-12-9(15-16-14)11(20)10(19)8(4-18)24-12/h1-3,8-12,18-20H,4H2/t8-,9-,10+,11-,12?/m1/s1
InChIKeyBJMHBPGJICQXPT-OZRWLHRGSA-N
MW360.71 g/mol
LogP0.74
Rot. Bonds5

About (2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 126673257) has the molecular formula C12H13ClN4O7 and a molecular weight of 360.71 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID126673257
Molecular FormulaC12H13ClN4O7
Molecular Weight360.71 g/mol
Exact Mass360.05
IUPAC Name(2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
SMILES[N-]=[N+]=N[C@H]1C(Oc2ccc([N+](=O)[O-])cc2Cl)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13ClN4O7/c13-6-3-5(17(21)22)1-2-7(6)23-12-9(15-16-14)11(20)10(19)8(4-18)24-12/h1-3,8-12,18-20H,4H2/t8-,9-,10+,11-,12?/m1/s1
InChIKeyBJMHBPGJICQXPT-OZRWLHRGSA-N
XLogP0.74
TPSA171.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.71
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093
(2S,3S,4R,5R,6S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56845468
2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71434031
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-(2-chloro-4-nitrophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24780669
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10000059
(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18651653
(2R,3S,4S,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 57496872
(2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 87761802
(2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70933937
(2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde
CID 89314408

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol (CID 126673257) is (2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol is [N-]=[N+]=N[C@H]1C(Oc2ccc([N+](=O)[O-])cc2Cl)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is BJMHBPGJICQXPT-OZRWLHRGSA-N. The full InChI is InChI=1S/C12H13ClN4O7/c13-6-3-5(17(21)22)1-2-7(6)23-12-9(15-16-14)11(20)10(19)8(4-18)24-12/h1-3,8-12,18-20H,4H2/t8-,9-,10+,11-,12?/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 360.71 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 126673257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).