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Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI) structure
Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI) structure

Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI)

CAS No.: 1225383-41-4
Molecular Weight:853.05
Modify Date.: 2022-07-05 02:06
1. Names and Identifiers
1.1 Name
Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI)
1.2 Synonyms

8-(Chloroacetylaminoethylthio)cyclic amp 8-Caet-camp Adenosine, 8-((2-((chloroacetyl)amino)ethyl)thio)-, cyclic 3',5'-(hydrogen phosphate)

1.3 CAS No.
1225383-41-4
1.4 EINECS(EC#)
283-472-2
1.5 Molecular Formula
C10H12ClNO (isomer)
1.6 Inchi
InChI=1S/C46H68N4O11/c1-32(2)28-40(49-44(55)43(54)38(47)30-36-14-9-8-10-15-36)45(56)60-27-26-59-25-24-58-23-22-57-21-20-48-41(51)31-61-50-39-18-19-46(6,7)37(35(39)5)17-16-33(3)12-11-13-34(4)29-42(52)53/h8-17,29,32,38,40,43,54H,18-28,30-31,47H2,1-7H3,(H,48,51)(H,49,55)(H,52,53)/b13-11+,17-16+,33-12+,34-29+,50-39+/t38-,40+,43+/m1/s1
1.7 InChkey
RZIQIEBBFSSCIQ-KMRDRQGYSA-N
1.8 Canonical Smiles
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)OCCOCCOCCOCCNC(=O)CO/N=C1\CCC(C)(C)C(C=C/C(/C)=C/C=C/C(/C)=C/C(O)=O)=C\1C |t:47|
1.9 Isomers Smiles
CC(C[C@](N=C(O)[C@](O)([H])[C@@](N)([H])CC1C=CC=CC=1)(C(OCCOCCOCCOCCN=C(O)CO/N=C1/C(=C(C(CC/1)(C)C)/C(/[H])=C(/C(=C(\[H])/C(=C(/C(=C(/C(O)=O)\[H])/C)\[H])/[H])/C)\[H])C)=O)[H])C
2. Properties
3.1 Density
1.36
3.1 Boiling point
490.2°Cat760mmHg
3.1 Refractive index
1.539 (Predicted)
3.1 Flash Point
°C
3.1 logP
6.61 (Predicted)
4. Realated Product Infomation