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NSC652619,NCI60_018431, 2-[6-amino-2-(2-aminoethylsulfanyl)purin-9-yl]

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摘 要:NSC652619,NCI60_018431, 2-[6-amino-2-(2-aminoethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-,3,4-diol,Canonical SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)SCCN,InChI: InChI=1/C12H18N6O4S/c13-1-2-23-12-16-9(14)6-10(17-12)18(4-15-6)11-8(21)7,(2
[Synonyms]
NSC652619
NCI60_018431

[Structure]
NSC652619,NCI60_018431, 2-[6-amino-2-(2-aminoethylsulfanyl)purin-9-yl]

[ Properties Computed from Structure]
Molecular Weight342.37412 [g/mol]
Molecular FormulaC12H18N6O4S
XLogP-1.6
H-Bond Donor5
H-Bond Acceptor10
Rotatable Bond Count5
Tautomer Count3
Exact Mass342.111024
MonoIsotopic Mass342.111024
Topological Polar Surface Area166
Heavy Atom Count23
Formal Charge0
Complexity410
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count4
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[6-amino-2-(2-aminoethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-
3,4-diol
Canonical SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)SCCN
InChI: InChI=1/C12H18N6O4S/c13-1-2-23-12-16-9(14)6-10(17-12)18(4-15-6)11-8(21)7
(20)5(3-19)22-11/h4-5,7-8,11,19-21H,1-3,13H2,(H2,14,16,17)/f/h14H2

 
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