N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid

C4H13N2O3PS2 — CID 140918525

IUPACN-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid
SMILES[3H]OP(=O)(O)NCCSSCCN
InChIInChI=1S/C4H13N2O3PS2/c5-1-3-11-12-4-2-6-10(7,8)9/h1-5H2,(H3,6,7,8,9)/i/hT
InChIKeyAERXLSUQSVRNOH-MNYXATJNSA-N
MW234.28 g/mol
LogP0.01
Rot. Bonds8

About N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid

N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid (PubChem CID 140918525) has the molecular formula C4H13N2O3PS2 and a molecular weight of 234.28 g/mol. Its IUPAC name is N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid.

Molecular Properties

Compound NameN-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid
PubChem CID140918525
Molecular FormulaC4H13N2O3PS2
Molecular Weight234.28 g/mol
Exact Mass234.02
IUPAC NameN-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid
SMILES[3H]OP(=O)(O)NCCSSCCN
InChIInChI=1S/C4H13N2O3PS2/c5-1-3-11-12-4-2-6-10(7,8)9/h1-5H2,(H3,6,7,8,9)/i/hT
InChIKeyAERXLSUQSVRNOH-MNYXATJNSA-N
XLogP0.01
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid?
The IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid (CID 140918525) is N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid.
What is the SMILES notation for N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid?
The canonical SMILES for N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid is [3H]OP(=O)(O)NCCSSCCN.
What is the InChIKey of N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid?
The InChIKey is AERXLSUQSVRNOH-MNYXATJNSA-N. The full InChI is InChI=1S/C4H13N2O3PS2/c5-1-3-11-12-4-2-6-10(7,8)9/h1-5H2,(H3,6,7,8,9)/i/hT.
What are the key properties of N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid?
N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid has a molecular weight of 234.28 g/mol, XLogP of 0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyldisulfanyl)ethyl]-tritiooxyphosphonamidic acid is sourced from PubChem (CID 140918525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).