6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol

C20H26FN9O5 — CID 139575666

IUPAC6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol
SMILESCC1CC(N=[N+]=[N-])C(O)C(O)C1OC1OC(CN=[N+]=[N-])C(OCc2ccccc2)C(F)C1N=[N+]=[N-]
InChIInChI=1S/C20H26FN9O5/c1-10-7-12(26-29-23)16(31)17(32)18(10)35-20-15(27-30-24)14(21)19(13(34-20)8-25-28-22)33-9-11-5-3-2-4-6-11/h2-6,10,12-20,31-32H,7-9H2,1H3
InChIKeyPPOOFAPBNBEMAW-UHFFFAOYSA-N
MW491.48 g/mol
LogP3.45
Rot. Bonds9

About 6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol

6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol (PubChem CID 139575666) has the molecular formula C20H26FN9O5 and a molecular weight of 491.48 g/mol. Its IUPAC name is 6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol.

Molecular Properties

Compound Name6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol
PubChem CID139575666
Molecular FormulaC20H26FN9O5
Molecular Weight491.48 g/mol
Exact Mass491.20
IUPAC Name6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol
SMILESCC1CC(N=[N+]=[N-])C(O)C(O)C1OC1OC(CN=[N+]=[N-])C(OCc2ccccc2)C(F)C1N=[N+]=[N-]
InChIInChI=1S/C20H26FN9O5/c1-10-7-12(26-29-23)16(31)17(32)18(10)35-20-15(27-30-24)14(21)19(13(34-20)8-25-28-22)33-9-11-5-3-2-4-6-11/h2-6,10,12-20,31-32H,7-9H2,1H3
InChIKeyPPOOFAPBNBEMAW-UHFFFAOYSA-N
XLogP3.45
TPSA214.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
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 6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol?
The IUPAC name of 6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol (CID 139575666) is 6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol.
What is the SMILES notation for 6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol?
The canonical SMILES for 6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol is CC1CC(N=[N+]=[N-])C(O)C(O)C1OC1OC(CN=[N+]=[N-])C(OCc2ccccc2)C(F)C1N=[N+]=[N-].
What is the InChIKey of 6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol?
The InChIKey is PPOOFAPBNBEMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN9O5/c1-10-7-12(26-29-23)16(31)17(32)18(10)35-20-15(27-30-24)14(21)19(13(34-20)8-25-28-22)33-9-11-5-3-2-4-6-11/h2-6,10,12-20,31-32H,7-9H2,1H3.
What are the key properties of 6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol?
6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol has a molecular weight of 491.48 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol is sourced from PubChem (CID 139575666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).