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08:0 Pi (3,4) P2

CAT: 0926-CJB04335Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-CJB04335Size:1 mg
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CAS Number
852043-35-7
Smiles
[H][C@@] (COP (O[C@H]1[C@H] (O) [C@@H] (O) [C@H] (OP (O) ([O-]) =O) [C@@H] (OP (O) ([O-]) =O) [C@H]1O) ([O-]) =O) (OC (CCCCCCC) =O) COC (CCCCCCC) =O.[NH4+].[NH4+].[NH4+]
Molecular Formula
C25H58N3O19P3
Molecular Weight
797.66 g/mol
Controlled
No

Chemical Information

triazanium;[(1S,2S,3S,4R,5R,6S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4,5-trihydroxy-6-[hydroxy(oxido)phosphoryl]oxycyclohexyl] hydrogen phosphate
CAS Number852043-35-7
PubChem CID172641122
IUPAC Nametriazanium;[(1S,2S,3S,4R,5R,6S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4,5-trihydroxy-6-[hydroxy(oxido)phosphoryl]oxycyclohexyl] hydrogen phosphate
Molecular FormulaC25H58N3O19P3
Molecular Weight797.7
Topological Polar Surface Area314
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count19
Rotatable Bond Count26
Heavy Atom Count50
Formal Charge0
Complexity1070
SMILES
CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)[O-])OP(=O)(O)[O-])O)O)OC(=O)CCCCCCC.[NH4+].[NH4+].[NH4+]
InChI
InChI=1S/C25H49O19P3.3H3N/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36;;;/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36);3*1H3/t17-,20-,21-,22+,23+,24+,25+;;;/m1.../s1
InChIKey
FRWPUPUJRUQWKA-QOWPPSIZSA-N
Chemical Structure
2D Structure
2D structure of triazanium;[(1S,2S,3S,4R,5R,6S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4,5-trihydroxy-6-[hydroxy(oxido)phosphoryl]oxycyclohexyl] hydrogen phosphate
CAS: 852043-35-7
CID: 172641122
Formula: C25H58N3O19P3
MW: 797.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight797.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count19
Rotatable Bond Count26
Exact Mass797.28773762
Monoisotopic Mass797.28773762
Topological Polar Surface Area314 Ų
Heavy Atom Count50
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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