Cas no 78549-90-3 ( )
structure
Product Name:
CAS No:78549-90-3
MF:C36H55N16O25P5
MW:1266.7829105854
CID:984257
PubChem ID:433442
Update Time:2025-04-20
Chemical and Physical Properties
Names and Identifiers
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- AMMONIUM SALT, PPP (2'-5') A-A-A TRIETHYL
- A-PPP
- NSC-329941
- 78549-90-3
- NSC329941
- PPP(2'-5')-A-A-A triethyl ammonium salt
- DTXSID10330901
-
-
- Inchi： 1S/C30H40N15O25P5.C6H15N/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(64-28)1-61-72(53,54)67-20-17(47)11(65-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-62-73(55,56)68-21-18(48)12(3-63-74(57,58)70-75(59,60)69-71(50,51)52)66-30(21)45-9-42-15-24(33)36-6-39-27(15)45;1-4-7(5-2)6-3/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52);4-6H2,1-3H3
- InChI Key： ZIEAURZULXATGE-UHFFFAOYSA-N
- SMILES： P(=O)(O)(OCC1C(C(C(N2C=NC3C(N)=NC=NC2=3)O1)OP(=O)(O)OCC1C(C(C(N2C=NC3C(N)=NC=NC2=3)O1)O)O)O)OC1C(N2C=NC3C(N)=NC=NC2=3)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O.N(CC)(CC)CC
Computed Properties
- Exact Mass: 1266.22000
- Monoisotopic Mass: 1266.22123629g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 13
- Hydrogen Bond Acceptor Count: 38
- Heavy Atom Count: 82
- Rotatable Bond Count: 23
- Complexity: 2290
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 12
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 592?2
Experimental Properties
- PSA: 641.10000
- LogP: -0.17210
Related Literature
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
-
Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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