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88090-80-6 | Glycine, N-[[[4-(1H-purin-6-ylthio)butyl]amino]carbonyl]-
CAS No: 88090-80-6 Catalog No: AG004K03 MDL No:
Product Description
Catalog Number:
AG004K03
Chemical Name:
Glycine, N-[[[4-(1H-purin-6-ylthio)butyl]amino]carbonyl]-
CAS Number:
88090-80-6
Molecular Formula:
C12H16N6O3S
Molecular Weight:
324.3588
IUPAC Name:
2-[4-(7H-purin-6-ylsulfanyl)butylcarbamoylamino]acetic acid
InChI:
InChI=1S/C12H16N6O3S/c19-8(20)5-14-12(21)13-3-1-2-4-22-11-9-10(16-6-15-9)17-7-18-11/h6-7H,1-5H2,(H,19,20)(H2,13,14,21)(H,15,16,17,18)
InChI Key:
VJVFFWXHPDDIKD-UHFFFAOYSA-N
SMILES:
O=C(NCC(=O)O)NCCCCSc1[nH]cnc2c1ncn2
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.1g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
324.359g/mol
Monoisotopic Mass:
324.1g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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