6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol

C14H30NO7PS — CID 173360954

IUPAC6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol
SMILESCCC(C=C(C)C(N)=O)S(=O)(=O)O.OCCC(CO)C(CO)CP
InChIInChI=1S/C7H13NO4S.C7H17O3P/c1-3-6(13(10,11)12)4-5(2)7(8)9;8-2-1-6(3-9)7(4-10)5-11/h4,6H,3H2,1-2H3,(H2,8,9)(H,10,11,12);6-10H,1-5,11H2
InChIKeySHKNRRFEDWBUOM-UHFFFAOYSA-N
MW387.44 g/mol
LogP-0.45
Rot. Bonds10

About 6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol

6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol (PubChem CID 173360954) has the molecular formula C14H30NO7PS and a molecular weight of 387.44 g/mol. Its IUPAC name is 6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol.

Molecular Properties

Compound Name6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol
PubChem CID173360954
Molecular FormulaC14H30NO7PS
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol
SMILESCCC(C=C(C)C(N)=O)S(=O)(=O)O.OCCC(CO)C(CO)CP
InChIInChI=1S/C7H13NO4S.C7H17O3P/c1-3-6(13(10,11)12)4-5(2)7(8)9;8-2-1-6(3-9)7(4-10)5-11/h4,6H,3H2,1-2H3,(H2,8,9)(H,10,11,12);6-10H,1-5,11H2
InChIKeySHKNRRFEDWBUOM-UHFFFAOYSA-N
XLogP-0.45
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol?
The IUPAC name of 6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol (CID 173360954) is 6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol.
What is the SMILES notation for 6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol?
The canonical SMILES for 6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol is CCC(C=C(C)C(N)=O)S(=O)(=O)O.OCCC(CO)C(CO)CP.
What is the InChIKey of 6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol?
The InChIKey is SHKNRRFEDWBUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C7H17O3P/c1-3-6(13(10,11)12)4-5(2)7(8)9;8-2-1-6(3-9)7(4-10)5-11/h4,6H,3H2,1-2H3,(H2,8,9)(H,10,11,12);6-10H,1-5,11H2.
What are the key properties of 6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol?
6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol has a molecular weight of 387.44 g/mol, XLogP of -0.45, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methyl-6-oxohex-4-ene-3-sulfonic acid;3-(hydroxymethyl)-2-(phosphanylmethyl)pentane-1,5-diol is sourced from PubChem (CID 173360954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).