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120059-19-0 | Acetamide, N-[2-[[[(3-isothiocyanatophenyl)amino]thioxomethyl]amino]ethyl]-2-[4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-
CAS No: 120059-19-0 Catalog No: AG000Q79 MDL No:
Product Description
Catalog Number:
AG000Q79
Chemical Name:
Acetamide, N-[2-[[[(3-isothiocyanatophenyl)amino]thioxomethyl]amino]ethyl]-2-[4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-
CAS Number:
120059-19-0
Molecular Formula:
C29H32N8O4S2
Molecular Weight:
620.7456
IUPAC Name:
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[2-[(3-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide
InChI:
InChI=1S/C29H32N8O4S2/c1-3-14-36-26-24(27(39)37(15-4-2)29(36)40)34-25(35-26)19-8-10-22(11-9-19)41-17-23(38)30-12-13-31-28(43)33-21-7-5-6-20(16-21)32-18-42/h5-11,16H,3-4,12-15,17H2,1-2H3,(H,30,38)(H,34,35)(H2,31,33,43)
InChI Key:
OKFOOQXOTKWKJI-UHFFFAOYSA-N
SMILES:
CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCCNC(=S)Nc1cccc(c1)N=C=S
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
620.199g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
620.747g/mol
Monoisotopic Mass:
620.199g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
208A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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