[2-(1-Adamantylmethylimino)-2-aminoethyl]sulfanylphosphonic acid

HCID 64483

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Basic information

CAS: 69804-02-0
Standard SMILES: NC(CSP(=O)(O)O)=NCC12CC3CC(CC(C3)C1)C2
InChIKey: DDSASQCVFLLBFM-UHFFFAOYSA-N
Molecular formula: C13H23N2O3PS
Average molar mass: 318.37 g/mol
Monoisotopic mass: 318.11670077

Names & identifiers

Preferred name: [2-(1-Adamantylmethylimino)-2-aminoethyl]sulfanylphosphonic acid
IUPAC: [2-(1-adamantylmethylimino)-2-aminoethyl]sulfanylphosphonic acid

Names & synonyms

NSC193499DTXSID301384753[2-(1-adamantylmethylimino)-2-aminoethyl]sulfanylphosphonic acid[2-(1-adamantylmethylamino)-2-imino-ethyl]sulfanylphosphonic acidS-(2-((1-Adamantylmethyl)amino)-2-iminoethyl) dihydrogen thiophosphate

Database identifiers

CAS: 69804-02-0
PubChem CID: 64483
DTXSID: DTXSID301384753

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 121 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 421

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