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13153-74-7 | 9H-Purin-2-amine, 9-butyl-6-[(2-pyridinylmethyl)thio]-
CAS No: 13153-74-7 Catalog No: AG000ZCO MDL No:
Product Description
Catalog Number:
AG000ZCO
Chemical Name:
9H-Purin-2-amine, 9-butyl-6-[(2-pyridinylmethyl)thio]-
CAS Number:
13153-74-7
Molecular Formula:
C15H18N6S
Molecular Weight:
314.4086
IUPAC Name:
9-butyl-6-(pyridin-2-ylmethylsulfanyl)purin-2-amine
InChI:
InChI=1S/C15H18N6S/c1-2-3-8-21-10-18-12-13(21)19-15(16)20-14(12)22-9-11-6-4-5-7-17-11/h4-7,10H,2-3,8-9H2,1H3,(H2,16,19,20)
InChI Key:
VHEIWTMINSOXPF-UHFFFAOYSA-N
SMILES:
CCCCn1cnc2c1nc(N)nc2SCc1ccccn1
NSC Number:
51473
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.131g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
314.411g/mol
Monoisotopic Mass:
314.131g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Constrained NBMPR analogue synthesis, pharmacophore mapping and 3D-QSAR modeling of equilibrative nucleoside transporter 1 (ENT1) inhibitory activity. | Bioorganic & medicinal chemistry 20080401 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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