[(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate

C21H36N6O6 — CID 158144644

IUPAC[(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate
SMILESCCCC[C@@H]1OC(N=[N+]=[N-])[C@@H](O[C@H]2OC(C(C)C)[C@@H](C)[C@H](C)C2N=[N+]=[N-])[C@H](O)C1OC(C)=O
InChIInChI=1S/C21H36N6O6/c1-7-8-9-14-18(30-13(6)28)16(29)19(20(31-14)25-27-23)33-21-15(24-26-22)11(4)12(5)17(32-21)10(2)3/h10-12,14-21,29H,7-9H2,1-6H3/t11-,12-,14-,15?,16+,17?,18?,19-,20?,21+/m0/s1
InChIKeyNXELLSUMTMJVCJ-QAAUWNJHSA-N
MW468.56 g/mol
LogP4.22
Rot. Bonds9

About [(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate

[(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate (PubChem CID 158144644) has the molecular formula C21H36N6O6 and a molecular weight of 468.56 g/mol. Its IUPAC name is [(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate
PubChem CID158144644
Molecular FormulaC21H36N6O6
Molecular Weight468.56 g/mol
Exact Mass468.27
IUPAC Name[(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate
SMILESCCCC[C@@H]1OC(N=[N+]=[N-])[C@@H](O[C@H]2OC(C(C)C)[C@@H](C)[C@H](C)C2N=[N+]=[N-])[C@H](O)C1OC(C)=O
InChIInChI=1S/C21H36N6O6/c1-7-8-9-14-18(30-13(6)28)16(29)19(20(31-14)25-27-23)33-21-15(24-26-22)11(4)12(5)17(32-21)10(2)3/h10-12,14-21,29H,7-9H2,1-6H3/t11-,12-,14-,15?,16+,17?,18?,19-,20?,21+/m0/s1
InChIKeyNXELLSUMTMJVCJ-QAAUWNJHSA-N
XLogP4.22
TPSA171.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate?
The IUPAC name of [(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate (CID 158144644) is [(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate is CCCC[C@@H]1OC(N=[N+]=[N-])[C@@H](O[C@H]2OC(C(C)C)[C@@H](C)[C@H](C)C2N=[N+]=[N-])[C@H](O)C1OC(C)=O.
What is the InChIKey of [(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate?
The InChIKey is NXELLSUMTMJVCJ-QAAUWNJHSA-N. The full InChI is InChI=1S/C21H36N6O6/c1-7-8-9-14-18(30-13(6)28)16(29)19(20(31-14)25-27-23)33-21-15(24-26-22)11(4)12(5)17(32-21)10(2)3/h10-12,14-21,29H,7-9H2,1-6H3/t11-,12-,14-,15?,16+,17?,18?,19-,20?,21+/m0/s1.
What are the key properties of [(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate?
[(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate has a molecular weight of 468.56 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-6-azido-5-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-2-butyl-4-hydroxyoxan-3-yl] acetate is sourced from PubChem (CID 158144644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).