hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium

C9H18NO8P2+ — CID 118494670

IUPAChydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium
SMILESCC(=O)CCC(=O)NCCCC(O)([P+](=O)O)P(=O)(O)O
InChIInChI=1S/C9H17NO8P2/c1-7(11)3-4-8(12)10-6-2-5-9(13,19(14)15)20(16,17)18/h13H,2-6H2,1H3,(H3-,10,12,14,15,16,17,18)/p+1
InChIKeyDCWUKUZZMOEWSD-UHFFFAOYSA-O
MW330.19 g/mol
LogP-0.19
Rot. Bonds9

About hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium

hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium (PubChem CID 118494670) has the molecular formula C9H18NO8P2+ and a molecular weight of 330.19 g/mol. Its IUPAC name is hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium
PubChem CID118494670
Molecular FormulaC9H18NO8P2+
Molecular Weight330.19 g/mol
Exact Mass330.05
IUPAC Namehydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium
SMILESCC(=O)CCC(=O)NCCCC(O)([P+](=O)O)P(=O)(O)O
InChIInChI=1S/C9H17NO8P2/c1-7(11)3-4-8(12)10-6-2-5-9(13,19(14)15)20(16,17)18/h13H,2-6H2,1H3,(H3-,10,12,14,15,16,17,18)/p+1
InChIKeyDCWUKUZZMOEWSD-UHFFFAOYSA-O
XLogP-0.19
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium?
The IUPAC name of hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium (CID 118494670) is hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium.
What is the SMILES notation for hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium?
The canonical SMILES for hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium is CC(=O)CCC(=O)NCCCC(O)([P+](=O)O)P(=O)(O)O.
What is the InChIKey of hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium?
The InChIKey is DCWUKUZZMOEWSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO8P2/c1-7(11)3-4-8(12)10-6-2-5-9(13,19(14)15)20(16,17)18/h13H,2-6H2,1H3,(H3-,10,12,14,15,16,17,18)/p+1.
What are the key properties of hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium?
hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium has a molecular weight of 330.19 g/mol, XLogP of -0.19, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-hydroxy-4-(4-oxopentanoylamino)-1-phosphonobutyl]-oxophosphanium is sourced from PubChem (CID 118494670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).