1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol

C12H18N6O6 — CID 130205682

IUPAC1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol
SMILES[N-]=[N+]=N[C@H]1[C@@H](OC2CCCC(O)(N=[N+]=[N-])C2O)OC(CO)=C[C@@H]1O
InChIInChI=1S/C12H18N6O6/c13-17-15-9-7(20)4-6(5-19)23-11(9)24-8-2-1-3-12(22,10(8)21)16-18-14/h4,7-11,19-22H,1-3,5H2/t7-,8?,9+,10?,11+,12?/m0/s1
InChIKeyPWPFDSVGEVGCKO-DOQUQWIASA-N
MW342.31 g/mol
LogP0.19
Rot. Bonds5

About 1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol

1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol (PubChem CID 130205682) has the molecular formula C12H18N6O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol.

Molecular Properties

Compound Name1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol
PubChem CID130205682
Molecular FormulaC12H18N6O6
Molecular Weight342.31 g/mol
Exact Mass342.13
IUPAC Name1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol
SMILES[N-]=[N+]=N[C@H]1[C@@H](OC2CCCC(O)(N=[N+]=[N-])C2O)OC(CO)=C[C@@H]1O
InChIInChI=1S/C12H18N6O6/c13-17-15-9-7(20)4-6(5-19)23-11(9)24-8-2-1-3-12(22,10(8)21)16-18-14/h4,7-11,19-22H,1-3,5H2/t7-,8?,9+,10?,11+,12?/m0/s1
InChIKeyPWPFDSVGEVGCKO-DOQUQWIASA-N
XLogP0.19
TPSA196.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 50.19
H-Bond Donors ≤ 54
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 1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol?
The IUPAC name of 1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol (CID 130205682) is 1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol.
What is the SMILES notation for 1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol?
The canonical SMILES for 1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol is [N-]=[N+]=N[C@H]1[C@@H](OC2CCCC(O)(N=[N+]=[N-])C2O)OC(CO)=C[C@@H]1O.
What is the InChIKey of 1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol?
The InChIKey is PWPFDSVGEVGCKO-DOQUQWIASA-N. The full InChI is InChI=1S/C12H18N6O6/c13-17-15-9-7(20)4-6(5-19)23-11(9)24-8-2-1-3-12(22,10(8)21)16-18-14/h4,7-11,19-22H,1-3,5H2/t7-,8?,9+,10?,11+,12?/m0/s1.
What are the key properties of 1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol?
1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol has a molecular weight of 342.31 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-[[(2S,3R,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexane-1,2-diol is sourced from PubChem (CID 130205682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).