(2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

C12H18Cl3N3O8 — CID 142320905

IUPAC(2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
SMILES[N-]=[N+]=N[C@@]1(O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]1O
InChIInChI=1S/C12H18Cl3N3O8/c13-1-4-7(20)9(22)11(3-14,24-4)26-12(17-18-16)10(23)8(21)6(15)5(2-19)25-12/h4-10,19-23H,1-3H2/t4-,5-,6+,7-,8+,9+,10-,11+,12-/m1/s1
InChIKeyPOAHLDRQUOKMPR-FIXBQHDHSA-N
MW438.65 g/mol
LogP-1.02
Rot. Bonds6

About (2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 142320905) has the molecular formula C12H18Cl3N3O8 and a molecular weight of 438.65 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID142320905
Molecular FormulaC12H18Cl3N3O8
Molecular Weight438.65 g/mol
Exact Mass437.02
IUPAC Name(2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
SMILES[N-]=[N+]=N[C@@]1(O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]1O
InChIInChI=1S/C12H18Cl3N3O8/c13-1-4-7(20)9(22)11(3-14,24-4)26-12(17-18-16)10(23)8(21)6(15)5(2-19)25-12/h4-10,19-23H,1-3H2/t4-,5-,6+,7-,8+,9+,10-,11+,12-/m1/s1
InChIKeyPOAHLDRQUOKMPR-FIXBQHDHSA-N
XLogP-1.02
TPSA177.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol (CID 142320905) is (2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol is [N-]=[N+]=N[C@@]1(O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is POAHLDRQUOKMPR-FIXBQHDHSA-N. The full InChI is InChI=1S/C12H18Cl3N3O8/c13-1-4-7(20)9(22)11(3-14,24-4)26-12(17-18-16)10(23)8(21)6(15)5(2-19)25-12/h4-10,19-23H,1-3H2/t4-,5-,6+,7-,8+,9+,10-,11+,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 438.65 g/mol, XLogP of -1.02, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-2-azido-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 142320905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).