(5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid

C9H20NO8P — CID 118013429

IUPAC(5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid
SMILESCC(=O)NC(CO)C(O)C(OP(C)(=O)O)C(O)CO
InChIInChI=1S/C9H20NO8P/c1-5(13)10-6(3-11)8(15)9(7(14)4-12)18-19(2,16)17/h6-9,11-12,14-15H,3-4H2,1-2H3,(H,10,13)(H,16,17)
InChIKeyJOPJUSFSLZMLAV-UHFFFAOYSA-N
MW301.23 g/mol
LogP-2.60
Rot. Bonds8

About (5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid

(5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid (PubChem CID 118013429) has the molecular formula C9H20NO8P and a molecular weight of 301.23 g/mol. Its IUPAC name is (5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid.

Molecular Properties

Compound Name(5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid
PubChem CID118013429
Molecular FormulaC9H20NO8P
Molecular Weight301.23 g/mol
Exact Mass301.09
IUPAC Name(5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid
SMILESCC(=O)NC(CO)C(O)C(OP(C)(=O)O)C(O)CO
InChIInChI=1S/C9H20NO8P/c1-5(13)10-6(3-11)8(15)9(7(14)4-12)18-19(2,16)17/h6-9,11-12,14-15H,3-4H2,1-2H3,(H,10,13)(H,16,17)
InChIKeyJOPJUSFSLZMLAV-UHFFFAOYSA-N
XLogP-2.60
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.23
LogP ≤ 5-2.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid?
The IUPAC name of (5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid (CID 118013429) is (5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid.
What is the SMILES notation for (5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid?
The canonical SMILES for (5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid is CC(=O)NC(CO)C(O)C(OP(C)(=O)O)C(O)CO.
What is the InChIKey of (5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid?
The InChIKey is JOPJUSFSLZMLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO8P/c1-5(13)10-6(3-11)8(15)9(7(14)4-12)18-19(2,16)17/h6-9,11-12,14-15H,3-4H2,1-2H3,(H,10,13)(H,16,17).
What are the key properties of (5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid?
(5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid has a molecular weight of 301.23 g/mol, XLogP of -2.60, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl)oxy-methylphosphinic acid is sourced from PubChem (CID 118013429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).