[(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate

C14H19N9O7 — CID 158078419

IUPAC[(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate
SMILESCC(=O)OC1[C@@H](O)[C@H](O[C@H]2OC(CO)=C[C@H](O)C2N=[N+]=[N-])C(N=[N+]=[N-])C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C14H19N9O7/c1-5(25)28-12-7(18-21-15)3-8(19-22-16)13(11(12)27)30-14-10(20-23-17)9(26)2-6(4-24)29-14/h2,7-14,24,26-27H,3-4H2,1H3/t7-,8?,9+,10?,11-,12?,13-,14-/m1/s1
InChIKeyIYSHVZIQMBMYNQ-XXZJFNTGSA-N
MW425.36 g/mol
LogP0.70
Rot. Bonds7

About [(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate

[(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate (PubChem CID 158078419) has the molecular formula C14H19N9O7 and a molecular weight of 425.36 g/mol. Its IUPAC name is [(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate
PubChem CID158078419
Molecular FormulaC14H19N9O7
Molecular Weight425.36 g/mol
Exact Mass425.14
IUPAC Name[(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate
SMILESCC(=O)OC1[C@@H](O)[C@H](O[C@H]2OC(CO)=C[C@H](O)C2N=[N+]=[N-])C(N=[N+]=[N-])C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C14H19N9O7/c1-5(25)28-12-7(18-21-15)3-8(19-22-16)13(11(12)27)30-14-10(20-23-17)9(26)2-6(4-24)29-14/h2,7-14,24,26-27H,3-4H2,1H3/t7-,8?,9+,10?,11-,12?,13-,14-/m1/s1
InChIKeyIYSHVZIQMBMYNQ-XXZJFNTGSA-N
XLogP0.70
TPSA251.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Related Compounds

[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
[(2S,3S,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-6-formyl-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-methylcyclohexyl] acetate
CID 158078420
[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-3,5-dibutoxy-4-fluorooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 168793311
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
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate
CID 166506872
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 102318487
[(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 135016662
(3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 126675808
[(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate
CID 102462538
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
[(1S,4S,6S)-2-azido-6-hydroxy-4-methylcyclohexyl] acetate
CID 167266541

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate?
The IUPAC name of [(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate (CID 158078419) is [(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate.
What is the SMILES notation for [(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate?
The canonical SMILES for [(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate is CC(=O)OC1[C@@H](O)[C@H](O[C@H]2OC(CO)=C[C@H](O)C2N=[N+]=[N-])C(N=[N+]=[N-])C[C@H]1N=[N+]=[N-].
What is the InChIKey of [(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate?
The InChIKey is IYSHVZIQMBMYNQ-XXZJFNTGSA-N. The full InChI is InChI=1S/C14H19N9O7/c1-5(25)28-12-7(18-21-15)3-8(19-22-16)13(11(12)27)30-14-10(20-23-17)9(26)2-6(4-24)29-14/h2,7-14,24,26-27H,3-4H2,1H3/t7-,8?,9+,10?,11-,12?,13-,14-/m1/s1.
What are the key properties of [(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate?
[(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate has a molecular weight of 425.36 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate is sourced from PubChem (CID 158078419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).