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CBiol_001801,BSPBio_001282,KBioGR_000002,KBioSS_000002,KBio2_000002,KB

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摘 要:CBiol_001801,BSPBio_001282,KBioGR_000002,KBioSS_000002,KBio2_000002,KBio2_002570,KBio2_005138,KBio3_000003,KBio3_000004,Bio1_000087, 2-[[(2R)-3-hexadecoxy-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl],oxyethyl-trimethylazanium,Canonical SMILES: C
[Synonyms]
CBiol_001801
BSPBio_001282
KBioGR_000002
KBioSS_000002
KBio2_000002
KBio2_002570
KBio2_005138
KBio3_000003
KBio3_000004
Bio1_000087

[Structure]
CBiol_001801,BSPBio_001282,KBioGR_000002,KBioSS_000002,KBio2_000002,KB

[ Properties Computed from Structure]
Molecular Weight539.705801 [g/mol]
Molecular FormulaC26H56N2O7P+
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count26
Tautomer Count2
Exact Mass539.382514
MonoIsotopic Mass539.382514
Topological Polar Surface Area103
Heavy Atom Count36
Formal Charge1
Complexity573
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[[(2R)-3-hexadecoxy-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]
oxyethyl-trimethylazanium
Canonical SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)NC
Isomeric SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)NC
InChI: InChI=1/C26H55N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-32-23-25
(35-26(29)27-2)24-34-36(30,31)33-22-20-28(3,4)5/h25H,6-24H2,1-5H3,(H-,
27,29,30,31)/p+1/t25-/m1/s1/fC26H56N2O7P/h27,30H/q+1

 
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