[(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

C22H36FN9O7 — CID 168793311

IUPAC[(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
SMILESCCCCO[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O[C@H](CN=[N+]=[N-])[C@@H](OCCCC)[C@@H]1F
InChIInChI=1S/C22H36FN9O7/c1-4-6-8-35-20-15(11-27-30-24)38-22(21(16(20)23)36-9-7-5-2)39-19-14(29-32-26)10-13(28-31-25)18(17(19)34)37-12(3)33/h13-22,34H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyAPMHWVJKCPPHHF-YSQGBCSMSA-N
MW557.58 g/mol
LogP4.17
Rot. Bonds15

About [(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

[(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 (PubChem CID 168793311) has the molecular formula C22H36FN9O7 and a molecular weight of 557.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID168793311
Molecular FormulaC22H36FN9O7
Molecular Weight557.58 g/mol
Exact Mass557.27
IUPAC Name[(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
SMILESCCCCO[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O[C@H](CN=[N+]=[N-])[C@@H](OCCCC)[C@@H]1F
InChIInChI=1S/C22H36FN9O7/c1-4-6-8-35-20-15(11-27-30-24)38-22(21(16(20)23)36-9-7-5-2)39-19-14(29-32-26)10-13(28-31-25)18(17(19)34)37-12(3)33/h13-22,34H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyAPMHWVJKCPPHHF-YSQGBCSMSA-N
XLogP4.17
TPSA229.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(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 with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-(azidomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-3-[(2S,3R,4R,5S,6R)-4-azido-5-decoxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 132535245
[2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate
CID 167599081
[(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
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 11181802
[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
[(2R,3R,4R,5R,6R)-4-acetyloxy-6-[(1R,2S,3S,4R,5S,6S)-5-acetyloxy-2,4-diazido-3,6-dihydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate
CID 102321964
4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 167683740
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 134822669
(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
CID 11263308
[(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate
CID 167267034
(3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 118912260

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCO[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O[C@H](CN=[N+]=[N-])[C@@H](OCCCC)[C@@H]1F.
What is the InChIKey of [(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?
The InChIKey is APMHWVJKCPPHHF-YSQGBCSMSA-N. The full InChI is InChI=1S/C22H36FN9O7/c1-4-6-8-35-20-15(11-27-30-24)38-22(21(16(20)23)36-9-7-5-2)39-19-14(29-32-26)10-13(28-31-25)18(17(19)34)37-12(3)33/h13-22,34H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 557.58 g/mol, XLogP of 4.17, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 168793311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).