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81004-54-8

Basic Information
CAS No.: 81004-54-8
Name: 1,N(6)-etheno-2'-deoxyadenosine 5'-triphosphate
Molecular Structure:
Molecular Structure of 81004-54-8 (1,N(6)-etheno-2'-deoxyadenosine 5'-triphosphate)
Formula: C12H16 N5 O12 P3
Molecular Weight: 515.24
Synonyms: 1,N6-Ethenodeoxyadenosinetriphosphate
Density: 2.42g/cm3
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and POx.
PSA: 266.72000
LogP: 0.07070
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  • 1,N(6)-etheno-2'-deoxyadenosine 5'-triphosphate

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    81004-54-8

    1,N(6)-etheno-2'-deoxyadenosine 5'-triphosphate

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Chemistry

IUPAC Name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate 
Empirical Formula: C12H16N5O12P3
Molecular Weight: 515.203g/mol 
Index of Refraction: 1.883
Molar Refractivity: 97.66 cm3
Molar Volume: 212.7 cm3
Polarizability: 38.71×10-24cm3
Surface Tension: 167 dyne/cm
Density: 2.42 g/cm3 
Classification Code: Mutation data 
Canonical SMILES: C1C(C(OC1N2C=NC3=C2N=CN4C3=NC=C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN4C3=NC=C4)COP(=O)(O)OP(=O)(O)O(=O)(O)O)O
InChI: InChI=1S/C12H16N5O12P3/c18-7-3-9(17-6-14-10-11-13-1-2-16(11)5-15-12(10)17)27-8(7)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5-9,18H,3-4H2,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,8+,9+/m0/s1
InChIKey: OLJFCGDEGHURMU-DJLDLDEBSA-N
Structure of Etheno deoxyadenosine triphosphate (CAS NO.81004-54-8):

Toxicity Data With Reference

1.    

cyt-mus-oth 75 µmol/L

    CRNGDP    Carcinogenesis. 11 (1990),571.
2.    

sce-mus-lym 50 µmol/L

    CNREA8    Cancer Research. 49 (1989),3839.
3.    

sce-mus-oth 75 µmol/L

    CRNGDP    Carcinogenesis. 11 (1990),571.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and POx.

Specification

  Etheno deoxyadenosine triphosphate , its cas register number is 81004-54-8. It also can be called 1,N(sup 6)-Ethenodeoxyadenosine triphosphate .When heated to decomposition it emits toxic vapors of NOx and POx.