(6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid

C6H12N3O7P — CID 154070621

IUPAC(6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid
SMILES[N-]=[N+]=NCC(O)C(O)C(O)C(=O)CP(=O)(O)O
InChIInChI=1S/C6H12N3O7P/c7-9-8-1-3(10)5(12)6(13)4(11)2-17(14,15)16/h3,5-6,10,12-13H,1-2H2,(H2,14,15,16)
InChIKeyZLVLFZDTSVDWEA-UHFFFAOYSA-N
MW269.15 g/mol
LogP-1.87
Rot. Bonds7

About (6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid

(6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid (PubChem CID 154070621) has the molecular formula C6H12N3O7P and a molecular weight of 269.15 g/mol. Its IUPAC name is (6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid.

Molecular Properties

Compound Name(6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid
PubChem CID154070621
Molecular FormulaC6H12N3O7P
Molecular Weight269.15 g/mol
Exact Mass269.04
IUPAC Name(6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid
SMILES[N-]=[N+]=NCC(O)C(O)C(O)C(=O)CP(=O)(O)O
InChIInChI=1S/C6H12N3O7P/c7-9-8-1-3(10)5(12)6(13)4(11)2-17(14,15)16/h3,5-6,10,12-13H,1-2H2,(H2,14,15,16)
InChIKeyZLVLFZDTSVDWEA-UHFFFAOYSA-N
XLogP-1.87
TPSA184.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-amino-4-azido-3-hydroxybutanoate
CID 135081181
7-azido-4,5-dihydroxy-6-methoxyheptan-3-one
CID 23392928
1-azido-3,4,5-trihydroxyhexan-2-one
CID 54515836
(5R,6S,7R,8R)-1-azido-5,6,7,8,9-pentahydroxynonan-4-one
CID 141205114
1-azido-4,5,6,7-tetrahydroxyoctan-3-one
CID 175461234
[(2S)-4-azido-3-hydroxybutan-2-yl]carbamic acid
CID 118525657
1-azido-3-methylpentan-2-ol
CID 116691796
2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170826324
1-azido-4,5,6-trihydroxy-2-methoxyhexan-3-one
CID 54353674
(2R,3S,4S,5R)-6-azido-5-hydroxy-2,3,4-trimethoxyhexanoic acid
CID 101153114
(2R)-3-azido-2-methylpropanoic acid
CID 13116883
5-azidopentane-1,2,4-triol
CID 90777098

Frequently Asked Questions

What is the IUPAC name of (6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid?
The IUPAC name of (6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid (CID 154070621) is (6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid.
What is the SMILES notation for (6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid?
The canonical SMILES for (6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid is [N-]=[N+]=NCC(O)C(O)C(O)C(=O)CP(=O)(O)O.
What is the InChIKey of (6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid?
The InChIKey is ZLVLFZDTSVDWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N3O7P/c7-9-8-1-3(10)5(12)6(13)4(11)2-17(14,15)16/h3,5-6,10,12-13H,1-2H2,(H2,14,15,16).
What are the key properties of (6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid?
(6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid has a molecular weight of 269.15 g/mol, XLogP of -1.87, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid is sourced from PubChem (CID 154070621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).