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Chemical Product CAS:100844-62-0Adenosine5'-(trihydrogen diphosphate),N-[2-[[6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]hexyl]amino]-2-oxoethyl]-,[3aS-(3aa,4b,6aa)]- (9CI)

CAS:100844-62-0
Adenosine5'-(trihydrogen diphosphate),N-[2-[[6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]hexyl]amino]-2-oxoethyl]-,[3aS-(3aa,4b,6aa)]- (9CI)

  • CAS No:

    100844-62-0
  • Name:

    Adenosine5'-(trihydrogen diphosphate),N-[2-[[6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]hexyl]amino]-2-oxoethyl]-,[3aS-(3aa,4b,6aa)]- (9CI)
  • Molecular Formula:

    C28H45 N9 O13 P2 S
  • Molecular Weight:

    809.7219
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Adenosine5'-(trihydrogen diphosphate),N-[2-[[ ( CASNO:100844-62-0 )

Identification and Related Records
Name:
Adenosine5'-(trihydrogen diphosphate),N-[2-[[6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]hexyl]amino]-2-oxoethyl]-,[3aS-(3aa,4b,6aa)]- (9CI)
CAS Registry number:
100844-62-0
Iupac name:
[3,4-dihydroxy-5-[6-[[2-oxo-2-[6-[5-(2-oxo-1,3,3a,4,6,
6a-hexahydrothieno[3,
4-d]imidazol-4-yl)pentanoylamino]hexylamino]ethyl]amino]purin-9-yl]
oxolan-2-yl]methyl phosphono hydrogen phosphate
Synonyms:
1H-Thieno[3,4-d]imidazole,adenosine 5'-(trihydrogen diphosphate) deriv.
Molecular Formula:
C28H45 N9 O13 P2 S
Molecular Weight:
809.7219
Inchi:
InChI=1/C28H45N9O13P2S/c38-19(8-4-3-7-18-21-16(13-53-18)35-28(42)36-21)29-9-5-1-2-6-10-30-20(39)11-31-25-22-26(33-14-32-25)37(15-34-22)27-24(41)23(40)17(49-27)12-48-52(46,47)50-51(43,44)45/h14-18,21,23-24,27,40-41H,1-13H2,(H,29,38)(H,30,39)(H,46,47)(H,31,32,33)(H2,35,36,42)(H2,43,44,45)
Canonical SMILES:
C1C2C(C(S1)CCCCC(=O)NCCCCCCNC(=O)CNC3=NC=NC4=C3N=CN4C5C(C(C(O5)COP(=O)(O)OP(=O)(O)O)O)O)NC(=O)N2
Chemical and Physical Properties
Density:
1.86g/cm3
Boiling Point:
°Cat760mmHg
Refractive Index:
1.773
Flash Point:
°C
Computed Properties:
Molecular Weight:809.721922 [g/mol]
Molecular Formula:C28H45N9O13P2S
XLogP3-AA:-3.3
H-Bond Donor:10
H-Bond Acceptor:14
Rotatable Bond Count:21
Tautomer Count:36
Exact Mass:809.233276
MonoIsotopic Mass:809.233276
Topological Polar Surface Area:343
Heavy Atom Count:53
Formal Charge:0
Complexity:1360
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:7
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
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