1-Propanethiol, 3-((2-((tricyclo(3.3.1.1(sup 3,7))dec-1-ylmethyl)amino)ethyl)amino)-, dihydrogen phosphate (ester), hydrate (2:5)
Basic information
- CAS
88313-52-4- Standard SMILES
O.O.O.O.O.O=P(O)(O)SCCCNCCNCC12CC3CC(CC(C3)C1)C2.O=P(O)(O)SCCCNCCNCC12CC3CC(CC(C3)C1)C2- InChIKey
AOQWEHHKNKVUJT-UHFFFAOYSA-N- Molecular formula
- C32H72N4O11P2S2
- Average molar mass
- 815 g/mol
- Monoisotopic mass
- 814.41142547
Names & identifiers
- Preferred name
- 1-Propanethiol, 3-((2-((tricyclo(3.3.1.1(sup 3,7))dec-1-ylmethyl)amino)ethyl)amino)-, dihydrogen phosphate (ester), hydrate (2:5)
- IUPAC
- bis(3-[2-(1-adamantylmethylamino)ethylamino]propylsulfanylphosphonic acid);pentahydrate
Names & synonyms
1-Propanethiol, 3-((2-((tricyclo(3.3.1.1(sup 3,7))dec-1-ylmethyl)amino)ethyl)amino)-, dihydrogen phosphate (ester), hydrate (2:5)S-(N-(N-(Adamantyl-1-methyl)-2-aminoethyl)-3-aminopropyl)thiophosphoric acid hydrate (2:5)88313-52-4DTXSID70236955RefChem:234599DTXCID00159446S-{3-[(2-{[(Adamantan-1-yl)methyl]amino}ethyl)amino]propyl} dihydrogen phosphorothioate--water (2/5)
Database identifiers
- CAS
88313-52-4- PubChem CID
- 64534
- DTXSID
DTXSID70236955
Properties
Computed structural properties
- Topological polar surface area
- 219 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 20
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 402
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Related reactions
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Compound notes
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