methyl 2-{3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl}acetate

methyl 2-{3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl}acetate

CAS: 677773-91-0

Formula: C19H23N5O4

SMILES: CCCCOC1=NC(N)=C2NC(=O)N(CC3=CC(CC(=O)OC)=CC=C3)C2=N1

IUPAC: methyl 2-{3-[(6-amino-2-butoxy-8-oxo-8,9-dihydro-7H-purin-9-yl)methyl]phenyl}acetate

InChI: InChI=1S/C19H23N5O4/c1-3-4-8-28-18-22-16(20)15-17(23-18)24(19(26)21-15)11-13-7-5-6-12(9-13)10-14(25)27-2/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,21,26)(H2,20,22,23)

Composition: C (59.21%), H (6.02%), N (18.17%), O (16.60%)

Molar Mass: 385.424

Atom Count: 51

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 385.175004241
Formal Charge 0
FSP3 0.37
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 2
InChIKey MXILFZWMVNDOIZ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 106.07
Topological Polar Surface Area 119.67
Polarizability 38.95
Ring Count 3
Rotatable Bond Count 9

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