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88978-30-7 | Coenzyme A,S-(dimethylarsinite) (9CI)
CAS No: 88978-30-7 Catalog No: AG0045KI MDL No:
Product Description
Catalog Number:
AG0045KI
Chemical Name:
Coenzyme A,S-(dimethylarsinite) (9CI)
CAS Number:
88978-30-7
Molecular Formula:
C23H41AsN7O16P3S
Molecular Weight:
871.5168
IUPAC Name:
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-(2-dimethylarsanylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
InChI:
InChI=1S/C23H41AsN7O16P3S/c1-23(2,18(34)21(35)27-6-5-14(32)26-7-8-51-24(3)4)10-44-50(41,42)47-49(39,40)43-9-13-17(46-48(36,37)38)16(33)22(45-13)31-12-30-15-19(25)28-11-29-20(15)31/h11-13,16-18,22,33-34H,5-10H2,1-4H3,(H,26,32)(H,27,35)(H,39,40)(H,41,42)(H2,25,28,29)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChI Key:
FBXNHMZUWPZXLI-ZSJPKINUSA-N
SMILES:
O=C(NCCS[As](C)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Properties
Complexity:
1340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
871.076g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
21
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
871.517g/mol
Monoisotopic Mass:
871.076g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
372A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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