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149246-40-2 | 1H-Purine, 6,6'-(1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-diyl)bis[2,8-dichloro- (9CI)
CAS No: 149246-40-2 Catalog No: AG001LI1 MDL No:
Product Description
Catalog Number:
AG001LI1
Chemical Name:
1H-Purine, 6,6'-(1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-diyl)bis[2,8-dichloro- (9CI)
CAS Number:
149246-40-2
Molecular Formula:
C22H26Cl4N10O4
Molecular Weight:
636.3184
IUPAC Name:
7,16-bis(2,8-dichloro-7H-purin-6-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
InChI:
InChI=1S/C22H26Cl4N10O4/c23-19-27-13-15(29-19)31-21(25)33-17(13)35-1-5-37-9-10-39-7-3-36(4-8-40-12-11-38-6-2-35)18-14-16(30-20(24)28-14)32-22(26)34-18/h1-12H2,(H,27,29,31,33)(H,28,30,32,34)
InChI Key:
CDMZFVWNBWQQKX-UHFFFAOYSA-N
SMILES:
Clc1nc2c(n1)c([nH]c(n2)Cl)N1CCOCCOCCN(CCOCCOCC1)c1[nH]c(Cl)nc2c1nc(n2)Cl
Properties
Complexity:
694
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
636.086g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
636.316g/mol
Monoisotopic Mass:
634.089g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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