1-Propanethiol, 3-((2-(tricyclo(3.3.1.1(sup 3,7))dec-1-ylamino)ethyl)amino)-, dihydrogen phosphate (ester), hydrate (2:3)
Basic information
- CAS
88313-58-0- Standard SMILES
O.O.O.O=P(O)(O)SCCCNCCNC12CC3CC(CC(C3)C1)C2.O=P(O)(O)SCCCNCCNC12CC3CC(CC(C3)C1)C2- InChIKey
RRUKAQNLKQSKNV-UHFFFAOYSA-N- Molecular formula
- C30H64N4O9P2S2
- Average molar mass
- 750.9 g/mol
- Monoisotopic mass
- 750.35899597
Names & identifiers
- Preferred name
- 1-Propanethiol, 3-((2-(tricyclo(3.3.1.1(sup 3,7))dec-1-ylamino)ethyl)amino)-, dihydrogen phosphate (ester), hydrate (2:3)
- IUPAC
- bis(3-[2-(1-adamantylamino)ethylamino]propylsulfanylphosphonic acid);trihydrate
Names & synonyms
1-Propanethiol, 3-((2-(tricyclo(3.3.1.1(sup 3,7))dec-1-ylamino)ethyl)amino)-, dihydrogen phosphate (ester), hydrate (2:3)S-(N-(N-(Adamantyl-1)-2-aminoethyl)-3-aminopropyl)thiophosphoric acid sesquihydrate88313-58-0DTXSID30236956RefChem:234601DTXCID60159447S-[3-({2-[(Adamantan-1-yl)amino]ethyl}amino)propyl] dihydrogen phosphorothioate--water (2/3)
Database identifiers
- CAS
88313-58-0- PubChem CID
- 64536
- DTXSID
DTXSID30236956
Properties
Computed structural properties
- Topological polar surface area
- 217 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 18
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 388
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Related reactions
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Compound notes
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