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133118-06-6 | Thiourea, N-[2-[4-(3,7-dihydro-2-methyl-3-oxoimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)-
CAS No: 133118-06-6 Catalog No: AG0014AJ MDL No:MFCD04037231
Product Description
Catalog Number:
AG0014AJ
Chemical Name:
Thiourea, N-[2-[4-(3,7-dihydro-2-methyl-3-oxoimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)-
CAS Number:
133118-06-6
Molecular Formula:
C36H27N5O7S
Molecular Weight:
673.6939
MDL Number:
MFCD04037231
IUPAC Name:
5-[2-[4-(3-hydroxy-2-methylimidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
InChI:
InChI=1S/C36H27N5O7S/c1-19-34(44)41-18-29(38-17-32(41)39-19)20-2-7-24(8-3-20)47-13-12-37-36(49)40-21-4-9-25(28(14-21)35(45)46)33-26-10-5-22(42)15-30(26)48-31-16-23(43)6-11-27(31)33/h2-11,14-18,42,44H,12-13H2,1H3,(H,45,46)(H2,37,40,49)
InChI Key:
ZARKFCVEEAHABA-UHFFFAOYSA-N
SMILES:
S=C(Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O)NCCOc1ccc(cc1)c1[nH]cc2n(c1)c(=O)c(n2)C
Properties
Complexity:
1360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
673.163g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
673.7g/mol
Monoisotopic Mass:
673.163g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
200A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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