hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium

C11H23N2O9P2S+ — CID 129093362

About hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium

hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium (PubChem CID 129093362) has the molecular formula C11H23N2O9P2S+ and a molecular weight of 421.33 g/mol. Its IUPAC name is hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
• PubChem CID: 129093362
• Molecular Formula: C11H23N2O9P2S+
• Molecular Weight: 421.33 g/mol
• Exact Mass: 421.06
• IUPAC Name: hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
• SMILES: CC(C)(COP(=O)(O)O[P+](=O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
• InChI: InChI=1S/C11H22N2O9P2S/c1-11(2,7-21-24(19,20)22-23(17)18)9(15)10(16)13-4-3-8(14)12-5-6-25/h9,15H,3-7H2,1-2H3,(H4-,12,13,14,16,17,18,19,20,25)/p+1/t9-/m0/s1
• InChIKey: WUURFHMKURAISS-VIFPVBQESA-O
• XLogP: -0.29
• TPSA: 171.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.33
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium?

The IUPAC name of hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium (CID 129093362) is hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium.

What is the SMILES notation for hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium?

The canonical SMILES for hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium is CC(C)(COP(=O)(O)O[P+](=O)O)[C@@H](O)C(=O)NCCC(=O)NCCS.

What is the InChIKey of hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium?

The InChIKey is WUURFHMKURAISS-VIFPVBQESA-O. The full InChI is InChI=1S/C11H22N2O9P2S/c1-11(2,7-21-24(19,20)22-23(17)18)9(15)10(16)13-4-3-8(14)12-5-6-25/h9,15H,3-7H2,1-2H3,(H4-,12,13,14,16,17,18,19,20,25)/p+1/t9-/m0/s1.

What are the key properties of hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium?

hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium has a molecular weight of 421.33 g/mol, XLogP of -0.29, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium is sourced from PubChem (CID 129093362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).