1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one

C7H13N3O5 — CID 54353674

IUPAC1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one
SMILESCOC(CN=[N+]=[N-])C(=O)C(O)C(O)CO
InChIInChI=1S/C7H13N3O5/c1-15-5(2-9-10-8)7(14)6(13)4(12)3-11/h4-6,11-13H,2-3H2,1H3
InChIKeyUHOVBPUOTRBDBH-UHFFFAOYSA-N
MW219.20 g/mol
LogP-1.41
Rot. Bonds7

About 1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one

1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one (PubChem CID 54353674) has the molecular formula C7H13N3O5 and a molecular weight of 219.20 g/mol. Its IUPAC name is 1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one.

Molecular Properties

Compound Name1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one
PubChem CID54353674
Molecular FormulaC7H13N3O5
Molecular Weight219.20 g/mol
Exact Mass219.09
IUPAC Name1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one
SMILESCOC(CN=[N+]=[N-])C(=O)C(O)C(O)CO
InChIInChI=1S/C7H13N3O5/c1-15-5(2-9-10-8)7(14)6(13)4(12)3-11/h4-6,11-13H,2-3H2,1H3
InChIKeyUHOVBPUOTRBDBH-UHFFFAOYSA-N
XLogP-1.41
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(2R,3R)-1,2,3,5-tetrahydroxy-6-methoxyheptan-4-one
CID 54201894
1-azido-3-methylpentan-2-ol
CID 116691796
(2R,3S,4S,5R)-6-azido-5-hydroxy-2,3,4-trimethoxyhexanoic acid
CID 101153114
7-azido-4,5-dihydroxy-6-methoxyheptan-3-one
CID 23392928
(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
CID 54092437
ethyl 3-azido-2-hydroxypropanoate
CID 10888191
[(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate
CID 58083796
propan-2-yl 6-azido-5-methoxy-3-oxohexanoate
CID 11459174
(5R,6S,7R,8R)-1-azido-5,6,7,8,9-pentahydroxynonan-4-one
CID 141205114
[(2S)-4-azido-3-hydroxybutan-2-yl]carbamic acid
CID 118525657
ethyl 4-azido-3-hydroxybutanoate
CID 14685344
ethyl (3S)-4-azido-3-hydroxybutanoate
CID 10888398

Frequently Asked Questions

What is the IUPAC name of 1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one?
The IUPAC name of 1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one (CID 54353674) is 1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one.
What is the SMILES notation for 1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one?
The canonical SMILES for 1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one is COC(CN=[N+]=[N-])C(=O)C(O)C(O)CO.
What is the InChIKey of 1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one?
The InChIKey is UHOVBPUOTRBDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O5/c1-15-5(2-9-10-8)7(14)6(13)4(12)3-11/h4-6,11-13H,2-3H2,1H3.
What are the key properties of 1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one?
1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one has a molecular weight of 219.20 g/mol, XLogP of -1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one is sourced from PubChem (CID 54353674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).