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119305-44-1 | Acetamide, N-[2-[[[[[4-[[[[(2-aminoethyl)amino]thio]carbonyl]amino]phenyl]amino]thio]carbonyl]amino]ethyl]-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]- (9CI)
CAS No: 119305-44-1 Catalog No: AG000IKR MDL No:
Product Description
Catalog Number:
AG000IKR
Chemical Name:
Acetamide, N-[2-[[[[[4-[[[[(2-aminoethyl)amino]thio]carbonyl]amino]phenyl]amino]thio]carbonyl]amino]ethyl]-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]- (9CI)
CAS Number:
119305-44-1
Molecular Formula:
C31H40N10O6S2
Molecular Weight:
712.8427
IUPAC Name:
N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
InChI:
InChI=1S/C31H42N10O4S2/c1-3-16-40-27-25(28(43)41(17-4-2)31(40)44)37-26(38-27)20-5-9-22(10-6-20)45-19-24(42)39(18-14-33)29(35)47(30(46)36-15-13-32)23-11-7-21(34)8-12-23/h5-12H,3-4,13-19,32-35H2,1-2H3,(H,36,46)(H,37,38)
InChI Key:
IPGNMUZJHQQUHW-UHFFFAOYSA-N
SMILES:
CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCCNC(=O)SNc1ccc(cc1)NC(=O)SNCCN
Properties
Complexity:
1130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
682.283g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
682.863g/mol
Monoisotopic Mass:
682.283g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
266A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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